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

C32H37ClFN3O5 — CID 58778933

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

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778933) has the molecular formula C32H37ClFN3O5 and a molecular weight of 598.12 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-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-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• PubChem CID: 58778933
• Molecular Formula: C32H37ClFN3O5
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.24
• IUPAC Name: methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• SMILES: CCn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)OC)CC3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C32H37ClFN3O5/c1-3-36-18-26(25-6-4-5-7-29(25)36)31(39)35-28-13-8-20(14-27(28)33)15-30(38)37-17-22(34)16-23(37)19-42-24-11-9-21(10-12-24)32(40)41-2/h4-8,13-14,18,21-24H,3,9-12,15-17,19H2,1-2H3,(H,35,39)/t21?,22-,23-,24?/m0/s1
• InChIKey: BSMMMXISSAXKOO-XZZNXKJUSA-N
• XLogP: 5.80
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	5.80
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-ethylindole-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-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778933) is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-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-ethylindole-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-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is CCn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)OC)CC3)cc2Cl)c2ccccc21.

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

The InChIKey is BSMMMXISSAXKOO-XZZNXKJUSA-N. The full InChI is InChI=1S/C32H37ClFN3O5/c1-3-36-18-26(25-6-4-5-7-29(25)36)31(39)35-28-13-8-20(14-27(28)33)15-30(38)37-17-22(34)16-23(37)19-42-24-11-9-21(10-12-24)32(40)41-2/h4-8,13-14,18,21-24H,3,9-12,15-17,19H2,1-2H3,(H,35,39)/t21?,22-,23-,24?/m0/s1.

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

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 598.12 g/mol, XLogP of 5.80, 9 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-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).