methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C31H35ClFN3O5 — CID 58778777

About methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778777) has the molecular formula C31H35ClFN3O5 and a molecular weight of 584.09 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• PubChem CID: 58778777
• Molecular Formula: C31H35ClFN3O5
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.22
• IUPAC Name: methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)c3cn(C)c4ccccc34)c(Cl)c2)CC1
• InChI: InChI=1S/C31H35ClFN3O5/c1-35-17-25(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)40-2/h3-7,12-13,17,20-23H,8-11,14-16,18H2,1-2H3,(H,34,38)/t20?,21-,22-,23?/m0/s1
• InChIKey: AADQXUYRXRGDNG-NULCOVKLSA-N
• XLogP: 5.31
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778777) is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

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

The canonical SMILES for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)c3cn(C)c4ccccc34)c(Cl)c2)CC1.

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

The InChIKey is AADQXUYRXRGDNG-NULCOVKLSA-N. The full InChI is InChI=1S/C31H35ClFN3O5/c1-35-17-25(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)40-2/h3-7,12-13,17,20-23H,8-11,14-16,18H2,1-2H3,(H,34,38)/t20?,21-,22-,23?/m0/s1.

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

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 584.09 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).