ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

C38H47ClF3N5O5 — CID 87064090

About ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (PubChem CID 87064090) has the molecular formula C38H47ClF3N5O5 and a molecular weight of 746.27 g/mol. Its IUPAC name is ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• PubChem CID: 87064090
• Molecular Formula: C38H47ClF3N5O5
• Molecular Weight: 746.27 g/mol
• Exact Mass: 745.32
• IUPAC Name: ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-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)cc2F)(N2CCCC2)N2CCN(CC(F)F)CC2)CC1
• InChI: InChI=1S/C38H47ClF3N5O5/c1-3-51-37(50)25-10-12-27(13-11-25)52-38(46-14-6-7-15-46,47-18-16-45(17-19-47)24-35(41)42)34(48)21-26-20-30(39)32(22-31(26)40)43-36(49)29-23-44(2)33-9-5-4-8-28(29)33/h4-5,8-9,20,22-23,25,27,35H,3,6-7,10-19,21,24H2,1-2H3,(H,43,49)
• InChIKey: HYUDDGCLPPVGNN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.27
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (CID 87064090) is ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

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

The canonical SMILES for ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-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)cc2F)(N2CCCC2)N2CCN(CC(F)F)CC2)CC1.

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

The InChIKey is HYUDDGCLPPVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClF3N5O5/c1-3-51-37(50)25-10-12-27(13-11-25)52-38(46-14-6-7-15-46,47-18-16-45(17-19-47)24-35(41)42)34(48)21-26-20-30(39)32(22-31(26)40)43-36(49)29-23-44(2)33-9-5-4-8-28(29)33/h4-5,8-9,20,22-23,25,27,35H,3,6-7,10-19,21,24H2,1-2H3,(H,43,49).

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

ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate has a molecular weight of 746.27 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 87064090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).