N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.

Indolecarboxamides and derivatives

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Indolecarboxylic acids and derivatives

Calculated Property

kind Value Source
logP 3.01 ALOGPS
logS -4.2 ALOGPS
Water Solubility 2.03e-02 g/l ALOGPS
logP 2.19 ChemAxon
IUPAC Name N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide ChemAxon
Traditional IUPAC Name N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}indole-5-carboxamide ChemAxon
Molecular Weight 362.425 ChemAxon
Monoisotopic Weight 362.174275968 ChemAxon
SMILES CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO ChemAxon
Molecular Formula C21H22N4O2 ChemAxon
InChI InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27) ChemAxon
InChIKey InChIKey=XZRYCTLOGNCQDG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 82.94 ChemAxon
Refractivity 105.26 ChemAxon
Polarizability 39.47 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 13.91 ChemAxon
pKa (strongest basic) 4.38 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Tyrosine-protein kinase SYK : in Human