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

C35H37N5O5 — CID 71455669

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

5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71455669) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71455669
• Molecular Formula: C35H37N5O5
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.28
• IUPAC Name: 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)nc1
• InChI: InChI=1S/C35H37N5O5/c1-35(2,34(44)37-23-11-15-27-22(16-23)18-29(33(42)43)39(27)3)38-32(41)21-10-13-25-28(17-21)40(4)31(30(25)20-8-6-7-9-20)26-14-12-24(45-5)19-36-26/h10-20H,6-9H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)
• InChIKey: POMAPJJGYYGUHN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 127.48 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	607.71
LogP ≤ 5	6.24
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 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71455669) is 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)nc1.

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

The InChIKey is POMAPJJGYYGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-35(2,34(44)37-23-11-15-27-22(16-23)18-29(33(42)43)39(27)3)38-32(41)21-10-13-25-28(17-21)40(4)31(30(25)20-8-6-7-9-20)26-14-12-24(45-5)19-36-26/h10-20H,6-9H2,1-5H3,(H,37,44)(H,38,41)(H,42,43).

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

5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 607.71 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71455669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).