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

C35H34FN5O4 — CID 71452087

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

5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71452087) has the molecular formula C35H34FN5O4 and a molecular weight of 607.69 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71452087
• Molecular Formula: C35H34FN5O4
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.26
• IUPAC Name: 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)ccc21
• InChI: InChI=1S/C35H34FN5O4/c1-40-27-13-10-24(16-22(27)18-29(40)33(43)44)38-34(45)35(14-5-15-35)39-32(42)21-8-11-25-28(17-21)41(2)31(26-12-9-23(36)19-37-26)30(25)20-6-3-4-7-20/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,45)(H,39,42)(H,43,44)
• InChIKey: PXANMJMTBMVOQH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 118.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	6.52
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-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71452087) is 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)ccc21.

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

The InChIKey is PXANMJMTBMVOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O4/c1-40-27-13-10-24(16-22(27)18-29(40)33(43)44)38-34(45)35(14-5-15-35)39-32(42)21-8-11-25-28(17-21)41(2)31(26-12-9-23(36)19-37-26)30(25)20-6-3-4-7-20/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,45)(H,39,42)(H,43,44).

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

5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 607.69 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71452087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).