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

C34H27FN4O3 — CID 176772859

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

4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772859) has the molecular formula C34H27FN4O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772859
• Molecular Formula: C34H27FN4O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.21
• IUPAC Name: 4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1ccc(Nc2ccccc2)c2ccn(Cc3ccc4ccc(F)cc4n3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H27FN4O3/c1-21(22-7-9-24(10-8-22)34(41)42)36-33(40)29-15-16-30(37-26-5-3-2-4-6-26)28-17-18-39(32(28)29)20-27-14-12-23-11-13-25(35)19-31(23)38-27/h2-19,21,37H,20H2,1H3,(H,36,40)(H,41,42)/t21-/m0/s1
• InChIKey: KGYYCZOYNIQBHA-NRFANRHFSA-N
• XLogP: 7.31
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176772859) is 4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1ccc(Nc2ccccc2)c2ccn(Cc3ccc4ccc(F)cc4n3)c12)c1ccc(C(=O)O)cc1.

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

The InChIKey is KGYYCZOYNIQBHA-NRFANRHFSA-N. The full InChI is InChI=1S/C34H27FN4O3/c1-21(22-7-9-24(10-8-22)34(41)42)36-33(40)29-15-16-30(37-26-5-3-2-4-6-26)28-17-18-39(32(28)29)20-27-14-12-23-11-13-25(35)19-31(23)38-27/h2-19,21,37H,20H2,1H3,(H,36,40)(H,41,42)/t21-/m0/s1.

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

4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 558.61 g/mol, XLogP of 7.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).