[(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

C31H31Cl2FN4O5 — CID 118113690

IUPAC[(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
SMILESCC(C)(C)C[C@@H]1N[C@H](OC(=O)Nc2ccc(OCC(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H31Cl2FN4O5/c1-30(2,3)14-23-31(20-12-7-16(32)13-22(20)37-28(31)40)25(19-5-4-6-21(33)26(19)34)27(38-23)43-29(41)36-17-8-10-18(11-9-17)42-15-24(35)39/h4-13,23,25,27,38H,14-15H2,1-3H3,(H2,35,39)(H,36,41)(H,37,40)/t23-,25-,27+,31+/m0/s1
InChIKeyVFDHXRNOHUZTLQ-RXRCSWILSA-N
MW629.52 g/mol
LogP5.95
Rot. Bonds7

About [(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

[(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 (PubChem CID 118113690) has the molecular formula C31H31Cl2FN4O5 and a molecular weight of 629.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118113690
Molecular FormulaC31H31Cl2FN4O5
Molecular Weight629.52 g/mol
Exact Mass628.17
IUPAC Name[(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
SMILESCC(C)(C)C[C@@H]1N[C@H](OC(=O)Nc2ccc(OCC(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H31Cl2FN4O5/c1-30(2,3)14-23-31(20-12-7-16(32)13-22(20)37-28(31)40)25(19-5-4-6-21(33)26(19)34)27(38-23)43-29(41)36-17-8-10-18(11-9-17)42-15-24(35)39/h4-13,23,25,27,38H,14-15H2,1-3H3,(H2,35,39)(H,36,41)(H,37,40)/t23-,25-,27+,31+/m0/s1
InChIKeyVFDHXRNOHUZTLQ-RXRCSWILSA-N
XLogP5.95
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.52
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67227801
[(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,3'R,5'S)-N-(3-carbamoylphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67227479
[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyanophenyl)carbamate
CID 118113769
2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid
CID 66625294
N-(4-carbamoyl-3-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75985809
(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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate
CID 118113716
N-(4-carbamoyl-2-fluorophenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75986021
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)C[C@@H]1N[C@H](OC(=O)Nc2ccc(OCC(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of [(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?
The InChIKey is VFDHXRNOHUZTLQ-RXRCSWILSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O5/c1-30(2,3)14-23-31(20-12-7-16(32)13-22(20)37-28(31)40)25(19-5-4-6-21(33)26(19)34)27(38-23)43-29(41)36-17-8-10-18(11-9-17)42-15-24(35)39/h4-13,23,25,27,38H,14-15H2,1-3H3,(H2,35,39)(H,36,41)(H,37,40)/t23-,25-,27+,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 629.52 g/mol, XLogP of 5.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118113690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).