[(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

C34H37Cl2FN4O7S — CID 118113716

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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H37Cl2FN4O7S/c1-33(2,3)18-27-34(22-10-8-19(35)16-25(22)38-31(34)42)28(21-6-5-7-23(36)29(21)37)30(40-27)48-32(43)39-24-11-9-20(17-26(24)46-4)49(44,45)41-12-14-47-15-13-41/h5-11,16-17,27-28,30,40H,12-15,18H2,1-4H3,(H,38,42)(H,39,43)/t27-,28-,30+,34+/m0/s1
InChIKeyYRHKTLGGQMVZME-ZULBXXEESA-N
MW735.66 g/mol
LogP6.12
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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate (PubChem CID 118113716) has the molecular formula C34H37Cl2FN4O7S and a molecular weight of 735.66 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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate
PubChem CID118113716
Molecular FormulaC34H37Cl2FN4O7S
Molecular Weight735.66 g/mol
Exact Mass734.17
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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H37Cl2FN4O7S/c1-33(2,3)18-27-34(22-10-8-19(35)16-25(22)38-31(34)42)28(21-6-5-7-23(36)29(21)37)30(40-27)48-32(43)39-24-11-9-20(17-26(24)46-4)49(44,45)41-12-14-47-15-13-41/h5-11,16-17,27-28,30,40H,12-15,18H2,1-4H3,(H,38,42)(H,39,43)/t27-,28-,30+,34+/m0/s1
InChIKeyYRHKTLGGQMVZME-ZULBXXEESA-N
XLogP6.12
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.66
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)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,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-[4-(2-amino-2-oxoethoxy)phenyl]carbamate
CID 118113690
(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
4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid
CID 66624985
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;methane
CID 160788382
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]-3-ethoxybenzoic acid
CID 66624891
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 88935155
4-[[(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 66624686
[(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
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71745133
(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

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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate (CID 118113716) 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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate is COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)O[C@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate?
The InChIKey is YRHKTLGGQMVZME-ZULBXXEESA-N. The full InChI is InChI=1S/C34H37Cl2FN4O7S/c1-33(2,3)18-27-34(22-10-8-19(35)16-25(22)38-31(34)42)28(21-6-5-7-23(36)29(21)37)30(40-27)48-32(43)39-24-11-9-20(17-26(24)46-4)49(44,45)41-12-14-47-15-13-41/h5-11,16-17,27-28,30,40H,12-15,18H2,1-4H3,(H,38,42)(H,39,43)/t27-,28-,30+,34+/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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate has a molecular weight of 735.66 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)carbamate is sourced from PubChem (CID 118113716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).