2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.

2-phenylindoles

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Indoles

Calculated Property

kind Value Source
logP 2.84 ALOGPS
logS -4.6 ALOGPS
Water Solubility 5.86e-03 g/l ALOGPS
logP 3.07 ChemAxon
IUPAC Name 2-(3-methylphenyl)-1H-indole-5-carboximidamide ChemAxon
Traditional IUPAC Name 2-(3-methylphenyl)-1H-indole-5-carboximidamide ChemAxon
Molecular Weight 249.3104 ChemAxon
Monoisotopic Weight 249.126597495 ChemAxon
SMILES CC1=CC=CC(=C1)C1=CC2=C(N1)C=CC(=C2)C(N)=N ChemAxon
Molecular Formula C16H15N3 ChemAxon
InChI InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18) ChemAxon
InChIKey InChIKey=KJUSXMYSVXZFDJ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 65.66 ChemAxon
Refractivity 88.87 ChemAxon
Polarizability 29.14 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 14.95 ChemAxon
pKa (strongest basic) 11.21 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Trypsin-1 : in Human