4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid

C33H34N4O4 — CID 54585638

About 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid

4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid (PubChem CID 54585638) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid
• PubChem CID: 54585638
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid
• SMILES: Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(=O)O)cc4)CCC3)cc21
• InChI: InChI=1S/C33H34N4O4/c1-37-27-20-23(13-16-25(27)28(21-8-3-2-4-9-21)29(37)26-10-5-6-19-34-26)30(38)36-33(17-7-18-33)32(41)35-24-14-11-22(12-15-24)31(39)40/h5-6,10-16,19-21H,2-4,7-9,17-18H2,1H3,(H,35,41)(H,36,38)(H,39,40)
• InChIKey: OBNMVCQNFKUHJY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?

The IUPAC name of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid (CID 54585638) is 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(=O)O)cc4)CCC3)cc21.

What is the InChIKey of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?

The InChIKey is OBNMVCQNFKUHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-37-27-20-23(13-16-25(27)28(21-8-3-2-4-9-21)29(37)26-10-5-6-19-34-26)30(38)36-33(17-7-18-33)32(41)35-24-14-11-22(12-15-24)31(39)40/h5-6,10-16,19-21H,2-4,7-9,17-18H2,1H3,(H,35,41)(H,36,38)(H,39,40).

What are the key properties of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?

4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid has a molecular weight of 550.66 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 54585638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).