methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C32H37ClFN3O6 — CID 58778811

About methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778811) has the molecular formula C32H37ClFN3O6 and a molecular weight of 614.11 g/mol. Its IUPAC name is methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• PubChem CID: 58778811
• Molecular Formula: C32H37ClFN3O6
• Molecular Weight: 614.11 g/mol
• Exact Mass: 613.24
• IUPAC Name: methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(OC[C@@H]2C[C@@H](OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)CC1
• InChI: InChI=1S/C32H37ClFN3O6/c1-36-17-25(24-6-4-5-7-29(24)36)31(39)35-28-15-27(34)20(12-26(28)33)13-30(38)37-16-23(41-2)14-21(37)18-43-22-10-8-19(9-11-22)32(40)42-3/h4-7,12,15,17,19,21-23H,8-11,13-14,16,18H2,1-3H3,(H,35,39)/t19?,21-,22?,23+/m0/s1
• InChIKey: MFGBXCXINXCZPX-RUMCYPHMSA-N
• XLogP: 5.13
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.11
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778811) is methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@@H](OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)CC1.

What is the InChIKey of methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The InChIKey is MFGBXCXINXCZPX-RUMCYPHMSA-N. The full InChI is InChI=1S/C32H37ClFN3O6/c1-36-17-25(24-6-4-5-7-29(24)36)31(39)35-28-15-27(34)20(12-26(28)33)13-30(38)37-16-23(41-2)14-21(37)18-43-22-10-8-19(9-11-22)32(40)42-3/h4-7,12,15,17,19,21-23H,8-11,13-14,16,18H2,1-3H3,(H,35,39)/t19?,21-,22?,23+/m0/s1.

What are the key properties of methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 614.11 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).