[(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate

C31H29Cl2FN4O4 — CID 118113711

IUPAC[(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate
SMILESCOc1cc(C#N)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C31H29Cl2FN4O4/c1-30(2,3)14-25-31(21-7-6-18(32)13-23(21)36-28(31)39)26(17-10-19(33)12-20(34)11-17)27(38-25)42-29(40)37-22-8-5-16(15-35)9-24(22)41-4/h5-13,25-27,38H,14H2,1-4H3,(H,36,39)(H,37,40)/t25-,26-,27+,31+/m0/s1
InChIKeyNOVPJWAUBRDCFO-VFJZKXQJSA-N
MW611.50 g/mol
LogP6.97
Rot. Bonds5

About [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate

[(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate (PubChem CID 118113711) has the molecular formula C31H29Cl2FN4O4 and a molecular weight of 611.50 g/mol. Its IUPAC name is [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate
PubChem CID118113711
Molecular FormulaC31H29Cl2FN4O4
Molecular Weight611.50 g/mol
Exact Mass610.15
IUPAC Name[(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate
SMILESCOc1cc(C#N)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C31H29Cl2FN4O4/c1-30(2,3)14-25-31(21-7-6-18(32)13-23(21)36-28(31)39)26(17-10-19(33)12-20(34)11-17)27(38-25)42-29(40)37-22-8-5-16(15-35)9-24(22)41-4/h5-13,25-27,38H,14H2,1-4H3,(H,36,39)(H,37,40)/t25-,26-,27+,31+/m0/s1
InChIKeyNOVPJWAUBRDCFO-VFJZKXQJSA-N
XLogP6.97
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate with MolForge

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Related Compounds

(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 53236165
[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyanophenyl)carbamate
CID 118113774
tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625798
[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]carbamate
CID 118113775
[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(5-cyanothiophen-2-yl)carbamate
CID 118113778
[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate
CID 118113716
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 76741114
CID 163724605
CID 163724605
4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 67227302
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[4-(dimethylamino)-2-methoxyphenyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67226919
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 154731716
[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-[4-(2-amino-2-oxoethoxy)phenyl]carbamate
CID 118113690

Frequently Asked Questions

What is the IUPAC name of [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate?
The IUPAC name of [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate (CID 118113711) is [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate.
What is the SMILES notation for [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate?
The canonical SMILES for [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate is COc1cc(C#N)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1.
What is the InChIKey of [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate?
The InChIKey is NOVPJWAUBRDCFO-VFJZKXQJSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O4/c1-30(2,3)14-25-31(21-7-6-18(32)13-23(21)36-28(31)39)26(17-10-19(33)12-20(34)11-17)27(38-25)42-29(40)37-22-8-5-16(15-35)9-24(22)41-4/h5-13,25-27,38H,14H2,1-4H3,(H,36,39)(H,37,40)/t25-,26-,27+,31+/m0/s1.
What are the key properties of [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate?
[(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate has a molecular weight of 611.50 g/mol, XLogP of 6.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate is sourced from PubChem (CID 118113711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).