5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

C35H37N5O4 — CID 71462801

About 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71462801) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71462801
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cn1
• InChI: InChI=1S/C35H37N5O4/c1-20-10-11-23(19-36-20)31-30(21-8-6-7-9-21)26-14-12-22(17-28(26)40(31)5)32(41)38-35(2,3)34(44)37-25-13-15-27-24(16-25)18-29(33(42)43)39(27)4/h10-19,21H,6-9H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)
• InChIKey: MWECOJPTMTVKGA-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 118.25 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	591.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71462801) is 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The canonical SMILES for 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cn1.

What is the InChIKey of 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The InChIKey is MWECOJPTMTVKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-20-10-11-23(19-36-20)31-30(21-8-6-7-9-21)26-14-12-22(17-28(26)40(31)5)32(41)38-35(2,3)34(44)37-25-13-15-27-24(16-25)18-29(33(42)43)39(27)4/h10-19,21H,6-9H2,1-5H3,(H,37,44)(H,38,41)(H,42,43).

What are the key properties of 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 591.71 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71462801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).