(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide

C29H34Cl2FN3O2 — CID 58398994

IUPAC(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NC2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H34Cl2FN3O2/c1-28(2,3)15-17-16-35(27(37)33-19-8-5-4-6-9-19)25(20-10-7-11-22(31)24(20)32)29(17)21-13-12-18(30)14-23(21)34-26(29)36/h7,10-14,17,19,25H,4-6,8-9,15-16H2,1-3H3,(H,33,37)(H,34,36)/t17-,25-,29+/m1/s1
InChIKeyYFZIDRHVHLHGMD-CMFBNTSOSA-N
MW546.51 g/mol
LogP7.47
Rot. Bonds3

About (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide

(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide (PubChem CID 58398994) has the molecular formula C29H34Cl2FN3O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
PubChem CID58398994
Molecular FormulaC29H34Cl2FN3O2
Molecular Weight546.51 g/mol
Exact Mass545.20
IUPAC Name(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NC2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H34Cl2FN3O2/c1-28(2,3)15-17-16-35(27(37)33-19-8-5-4-6-9-19)25(20-10-7-11-22(31)24(20)32)29(17)21-13-12-18(30)14-23(21)34-26(29)36/h7,10-14,17,19,25H,4-6,8-9,15-16H2,1-3H3,(H,33,37)(H,34,36)/t17-,25-,29+/m1/s1
InChIKeyYFZIDRHVHLHGMD-CMFBNTSOSA-N
XLogP7.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide with MolForge

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Related Compounds

(2'S,4'S)-N-(4-carbamoylphenyl)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 67376770
(3R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130215108
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937943
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 75631467
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937945
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385503
[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate
CID 75967001
(2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 67377291
ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate
CID 71567994
tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 56966570
CID 134289571
CID 134289571

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide (CID 58398994) is (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide is CC(C)(C)C[C@@H]1CN(C(=O)NC2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is YFZIDRHVHLHGMD-CMFBNTSOSA-N. The full InChI is InChI=1S/C29H34Cl2FN3O2/c1-28(2,3)15-17-16-35(27(37)33-19-8-5-4-6-9-19)25(20-10-7-11-22(31)24(20)32)29(17)21-13-12-18(30)14-23(21)34-26(29)36/h7,10-14,17,19,25H,4-6,8-9,15-16H2,1-3H3,(H,33,37)(H,34,36)/t17-,25-,29+/m1/s1.
What are the key properties of (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?
(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 7.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 58398994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).