2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

C28H29N5O2S — CID 141457362

IUPAC2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCCC1=CC(C)(S(=O)(=O)n2ccc3c(C(C)(N)c4nc5ccc(C#N)cc5[nH]4)ccc(C)c32)CC=C1
InChIInChI=1S/C28H29N5O2S/c1-5-19-7-6-13-27(3,16-19)36(34,35)33-14-12-21-22(10-8-18(2)25(21)33)28(4,30)26-31-23-11-9-20(17-29)15-24(23)32-26/h6-12,14-16H,5,13,30H2,1-4H3,(H,31,32)
InChIKeyHEMHXMQJMIMLOK-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.15
Rot. Bonds5

About 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 141457362) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID141457362
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCCC1=CC(C)(S(=O)(=O)n2ccc3c(C(C)(N)c4nc5ccc(C#N)cc5[nH]4)ccc(C)c32)CC=C1
InChIInChI=1S/C28H29N5O2S/c1-5-19-7-6-13-27(3,16-19)36(34,35)33-14-12-21-22(10-8-18(2)25(21)33)28(4,30)26-31-23-11-9-20(17-29)15-24(23)32-26/h6-12,14-16H,5,13,30H2,1-4H3,(H,31,32)
InChIKeyHEMHXMQJMIMLOK-UHFFFAOYSA-N
XLogP5.15
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-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 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 141457362) is 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is CCC1=CC(C)(S(=O)(=O)n2ccc3c(C(C)(N)c4nc5ccc(C#N)cc5[nH]4)ccc(C)c32)CC=C1.
What is the InChIKey of 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is HEMHXMQJMIMLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-5-19-7-6-13-27(3,16-19)36(34,35)33-14-12-21-22(10-8-18(2)25(21)33)28(4,30)26-31-23-11-9-20(17-29)15-24(23)32-26/h6-12,14-16H,5,13,30H2,1-4H3,(H,31,32).
What are the key properties of 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 499.64 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 141457362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).