5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

C35H36N4O4S — CID 54587619

About 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 54587619) has the molecular formula C35H36N4O4S and a molecular weight of 608.76 g/mol. Its IUPAC name is 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
• PubChem CID: 54587619
• Molecular Formula: C35H36N4O4S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.25
• IUPAC Name: 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2ccc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)cc12
• InChI: InChI=1S/C35H36N4O4S/c1-20-25-19-23(14-16-28(25)44-31(20)33(41)42)37-34(43)35(2,3)38-32(40)22-13-15-24-27(18-22)39(4)30(26-12-8-9-17-36-26)29(24)21-10-6-5-7-11-21/h8-9,12-19,21H,5-7,10-11H2,1-4H3,(H,37,43)(H,38,40)(H,41,42)
• InChIKey: OFPNBIADEYVADJ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 54587619) is 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)cc12.

What is the InChIKey of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?

The InChIKey is OFPNBIADEYVADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O4S/c1-20-25-19-23(14-16-28(25)44-31(20)33(41)42)37-34(43)35(2,3)38-32(40)22-13-15-24-27(18-22)39(4)30(26-12-8-9-17-36-26)29(24)21-10-6-5-7-11-21/h8-9,12-19,21H,5-7,10-11H2,1-4H3,(H,37,43)(H,38,40)(H,41,42).

What are the key properties of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?

5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 608.76 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 54587619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).