4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid

C30H29ClF2N4O4 — CID 174464413

About 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid

4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 174464413) has the molecular formula C30H29ClF2N4O4 and a molecular weight of 583.04 g/mol. Its IUPAC name is 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 174464413
• Molecular Formula: C30H29ClF2N4O4
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.18
• IUPAC Name: 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cn1cc(C(=O)Nc2cc(F)c(CC(=O)C(F)(NC3CCC(C(=O)O)CC3)c3ccc[nH]3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C30H29ClF2N4O4/c1-37-16-21(20-5-2-3-6-25(20)37)28(39)35-24-15-23(32)18(13-22(24)31)14-27(38)30(33,26-7-4-12-34-26)36-19-10-8-17(9-11-19)29(40)41/h2-7,12-13,15-17,19,34,36H,8-11,14H2,1H3,(H,35,39)(H,40,41)
• InChIKey: BHNIMSPSYDCBJG-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 116.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid (CID 174464413) is 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)C(F)(NC3CCC(C(=O)O)CC3)c3ccc[nH]3)cc2Cl)c2ccccc21.

What is the InChIKey of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is BHNIMSPSYDCBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4/c1-37-16-21(20-5-2-3-6-25(20)37)28(39)35-24-15-23(32)18(13-22(24)31)14-27(38)30(33,26-7-4-12-34-26)36-19-10-8-17(9-11-19)29(40)41/h2-7,12-13,15-17,19,34,36H,8-11,14H2,1H3,(H,35,39)(H,40,41).

What are the key properties of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?

4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 583.04 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174464413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).