2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid

C35H35N5O4S — CID 54587652

About 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 54587652) has the molecular formula C35H35N5O4S and a molecular weight of 621.76 g/mol. Its IUPAC name is 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 54587652
• Molecular Formula: C35H35N5O4S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4nc(C(=O)O)cs4)cc3)cc21
• InChI: InChI=1S/C35H35N5O4S/c1-35(2,34(44)37-24-15-12-22(13-16-24)32-38-27(20-45-32)33(42)43)39-31(41)23-14-17-25-28(19-23)40(3)30(26-11-7-8-18-36-26)29(25)21-9-5-4-6-10-21/h7-8,11-21H,4-6,9-10H2,1-3H3,(H,37,44)(H,39,41)(H,42,43)
• InChIKey: HGRQDTIQXXMRRS-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid (CID 54587652) is 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4nc(C(=O)O)cs4)cc3)cc21.

What is the InChIKey of 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is HGRQDTIQXXMRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4S/c1-35(2,34(44)37-24-15-12-22(13-16-24)32-38-27(20-45-32)33(42)43)39-31(41)23-14-17-25-28(19-23)40(3)30(26-11-7-8-18-36-26)29(25)21-9-5-4-6-10-21/h7-8,11-21H,4-6,9-10H2,1-3H3,(H,37,44)(H,39,41)(H,42,43).

What are the key properties of 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 621.76 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 54587652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).