3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile

C43H45N7O — CID 155057373

IUPAC3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(O)C1.Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CCNCC1
InChIInChI=1S/C22H24N4.C21H21N3O/c1-14-10-22-19(11-16(14)12-23)20(18-4-3-5-21(24)15(18)2)13-26(22)17-6-8-25-9-7-17;1-12-6-21-18(7-14(12)10-22)19(11-24(21)15-8-16(25)9-15)17-4-3-5-20(23)13(17)2/h3-5,10-11,13,17,25H,6-9,24H2,1-2H3;3-7,11,15-16,25H,8-9,23H2,1-2H3
InChIKeySHKFFMBIQFUYMN-UHFFFAOYSA-N
MW675.88 g/mol
LogP8.38
Rot. Bonds4

About 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile

3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile (PubChem CID 155057373) has the molecular formula C43H45N7O and a molecular weight of 675.88 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile
PubChem CID155057373
Molecular FormulaC43H45N7O
Molecular Weight675.88 g/mol
Exact Mass675.37
IUPAC Name3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(O)C1.Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CCNCC1
InChIInChI=1S/C22H24N4.C21H21N3O/c1-14-10-22-19(11-16(14)12-23)20(18-4-3-5-21(24)15(18)2)13-26(22)17-6-8-25-9-7-17;1-12-6-21-18(7-14(12)10-22)19(11-24(21)15-8-16(25)9-15)17-4-3-5-20(23)13(17)2/h3-5,10-11,13,17,25H,6-9,24H2,1-2H3;3-7,11,15-16,25H,8-9,23H2,1-2H3
InChIKeySHKFFMBIQFUYMN-UHFFFAOYSA-N
XLogP8.38
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.88
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile (CID 155057373) is 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(O)C1.Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CCNCC1.
What is the InChIKey of 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile?
The InChIKey is SHKFFMBIQFUYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4.C21H21N3O/c1-14-10-22-19(11-16(14)12-23)20(18-4-3-5-21(24)15(18)2)13-26(22)17-6-8-25-9-7-17;1-12-6-21-18(7-14(12)10-22)19(11-24(21)15-8-16(25)9-15)17-4-3-5-20(23)13(17)2/h3-5,10-11,13,17,25H,6-9,24H2,1-2H3;3-7,11,15-16,25H,8-9,23H2,1-2H3.
What are the key properties of 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile?
3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile has a molecular weight of 675.88 g/mol, XLogP of 8.38, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile is sourced from PubChem (CID 155057373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).