(2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one

C29H31Cl2FN2O3 — CID 58254174

IUPAC(2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one
SMILESCC(C)(C)C[C@H]1N=C(C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H31Cl2FN2O3/c1-27(2,3)14-22-29(18-9-8-16(30)11-20(18)33-26(29)36)23(17-6-5-7-19(31)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15/h5-9,11,15,22-23,37H,10,12-14H2,1-4H3,(H,33,36)/t15?,22-,23+,28?,29+/m1/s1
InChIKeySALURZBNWRAJRK-WTLMETJESA-N
MW545.48 g/mol
LogP6.49
Rot. Bonds5

About (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one

(2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one (PubChem CID 58254174) has the molecular formula C29H31Cl2FN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one.

Molecular Properties

Compound Name(2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one
PubChem CID58254174
Molecular FormulaC29H31Cl2FN2O3
Molecular Weight545.48 g/mol
Exact Mass544.17
IUPAC Name(2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one
SMILESCC(C)(C)C[C@H]1N=C(C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H31Cl2FN2O3/c1-27(2,3)14-22-29(18-9-8-16(30)11-20(18)33-26(29)36)23(17-6-5-7-19(31)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15/h5-9,11,15,22-23,37H,10,12-14H2,1-4H3,(H,33,36)/t15?,22-,23+,28?,29+/m1/s1
InChIKeySALURZBNWRAJRK-WTLMETJESA-N
XLogP6.49
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one with MolForge

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Related Compounds

(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254186
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254168
(2'S,3R,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 161265658
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(cyclopentylmethyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254372
(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123967219
(2'S,3R,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123445535
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,3'R,5'R)-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 159147520
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101
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
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 162200108
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
(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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one?
The IUPAC name of (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one (CID 58254174) is (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one.
What is the SMILES notation for (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one?
The canonical SMILES for (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one is CC(C)(C)C[C@H]1N=C(C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one?
The InChIKey is SALURZBNWRAJRK-WTLMETJESA-N. The full InChI is InChI=1S/C29H31Cl2FN2O3/c1-27(2,3)14-22-29(18-9-8-16(30)11-20(18)33-26(29)36)23(17-6-5-7-19(31)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15/h5-9,11,15,22-23,37H,10,12-14H2,1-4H3,(H,33,36)/t15?,22-,23+,28?,29+/m1/s1.
What are the key properties of (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one?
(2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one has a molecular weight of 545.48 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one is sourced from PubChem (CID 58254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).