ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

C37H46Cl2N4O6 — CID 66591740

About ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (PubChem CID 66591740) has the molecular formula C37H46Cl2N4O6 and a molecular weight of 713.70 g/mol. Its IUPAC name is ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• PubChem CID: 66591740
• Molecular Formula: C37H46Cl2N4O6
• Molecular Weight: 713.70 g/mol
• Exact Mass: 712.28
• IUPAC Name: ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)(N2CCCC2)N2CC[C@H](OC)C2)CC1
• InChI: InChI=1S/C37H46Cl2N4O6/c1-4-48-36(46)24-11-13-26(14-12-24)49-37(42-16-7-8-17-42,43-18-15-27(22-43)47-3)34(44)20-25-19-31(39)32(21-30(25)38)40-35(45)29-23-41(2)33-10-6-5-9-28(29)33/h5-6,9-10,19,21,23-24,26-27H,4,7-8,11-18,20,22H2,1-3H3,(H,40,45)/t24?,26?,27-,37?/m0/s1
• InChIKey: CKVZSBFPPILLDJ-VBSQIAIJSA-N
• XLogP: 6.46
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (CID 66591740) is ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)(N2CCCC2)N2CC[C@H](OC)C2)CC1.

What is the InChIKey of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The InChIKey is CKVZSBFPPILLDJ-VBSQIAIJSA-N. The full InChI is InChI=1S/C37H46Cl2N4O6/c1-4-48-36(46)24-11-13-26(14-12-24)49-37(42-16-7-8-17-42,43-18-15-27(22-43)47-3)34(44)20-25-19-31(39)32(21-30(25)38)40-35(45)29-23-41(2)33-10-6-5-9-28(29)33/h5-6,9-10,19,21,23-24,26-27H,4,7-8,11-18,20,22H2,1-3H3,(H,40,45)/t24?,26?,27-,37?/m0/s1.

What are the key properties of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate has a molecular weight of 713.70 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 66591740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).