4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C31H35ClFN3O5 — CID 44605425

About 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605425) has the molecular formula C31H35ClFN3O5 and a molecular weight of 584.09 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 44605425
• Molecular Formula: C31H35ClFN3O5
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.22
• IUPAC Name: 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: CCn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C31H35ClFN3O5/c1-2-35-17-25(24-5-3-4-6-28(24)35)30(38)34-27-12-7-19(13-26(27)32)14-29(37)36-16-21(33)15-22(36)18-41-23-10-8-20(9-11-23)31(39)40/h3-7,12-13,17,20-23H,2,8-11,14-16,18H2,1H3,(H,34,38)(H,39,40)/t20?,21-,22-,23?/m0/s1
• InChIKey: WZBMGAQQSMSQNS-NULCOVKLSA-N
• XLogP: 5.71
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605425) is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CCn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is WZBMGAQQSMSQNS-NULCOVKLSA-N. The full InChI is InChI=1S/C31H35ClFN3O5/c1-2-35-17-25(24-5-3-4-6-28(24)35)30(38)34-27-12-7-19(13-26(27)32)14-29(37)36-16-21(33)15-22(36)18-41-23-10-8-20(9-11-23)31(39)40/h3-7,12-13,17,20-23H,2,8-11,14-16,18H2,1H3,(H,34,38)(H,39,40)/t20?,21-,22-,23?/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 584.09 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).