4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid

C34H26ClFN4O3 — CID 176771500

About 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771500) has the molecular formula C34H26ClFN4O3 and a molecular weight of 593.06 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771500
• Molecular Formula: C34H26ClFN4O3
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.17
• IUPAC Name: 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1ccc(Nc2ccc(F)cc2)c2ccn(Cc3ccc4ccc(Cl)cc4n3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H26ClFN4O3/c1-20(21-2-4-23(5-3-21)34(42)43)37-33(41)29-14-15-30(38-26-12-9-25(36)10-13-26)28-16-17-40(32(28)29)19-27-11-7-22-6-8-24(35)18-31(22)39-27/h2-18,20,38H,19H2,1H3,(H,37,41)(H,42,43)/t20-/m0/s1
• InChIKey: JQVJEFNRXCZJRZ-FQEVSTJZSA-N
• XLogP: 7.96
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176771500) is 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1ccc(Nc2ccc(F)cc2)c2ccn(Cc3ccc4ccc(Cl)cc4n3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is JQVJEFNRXCZJRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H26ClFN4O3/c1-20(21-2-4-23(5-3-21)34(42)43)37-33(41)29-14-15-30(38-26-12-9-25(36)10-13-26)28-16-17-40(32(28)29)19-27-11-7-22-6-8-24(35)18-31(22)39-27/h2-18,20,38H,19H2,1H3,(H,37,41)(H,42,43)/t20-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 593.06 g/mol, XLogP of 7.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).