(2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one

C31H37Cl2FN4O3 — CID 58254153

IUPAC(2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCCC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H37Cl2FN4O3/c1-5-7-25(39)37-10-12-38(13-11-37)28(40)27-26(18-8-6-9-19(32)14-18)31(24(36-27)17-30(2,3)4)20-15-22(34)21(33)16-23(20)35-29(31)41/h6,8-9,14-16,24,26-27,36H,5,7,10-13,17H2,1-4H3,(H,35,41)/t24-,26+,27-,31+/m1/s1
InChIKeyIFFFBPKKULCHGH-QQZZJUGLSA-N
MW603.57 g/mol
LogP5.35
Rot. Bonds5

About (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 58254153) has the molecular formula C31H37Cl2FN4O3 and a molecular weight of 603.57 g/mol. Its IUPAC name is (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID58254153
Molecular FormulaC31H37Cl2FN4O3
Molecular Weight603.57 g/mol
Exact Mass602.22
IUPAC Name(2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCCC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H37Cl2FN4O3/c1-5-7-25(39)37-10-12-38(13-11-37)28(40)27-26(18-8-6-9-19(32)14-18)31(24(36-27)17-30(2,3)4)20-15-22(34)21(33)16-23(20)35-29(31)41/h6,8-9,14-16,24,26-27,36H,5,7,10-13,17H2,1-4H3,(H,35,41)/t24-,26+,27-,31+/m1/s1
InChIKeyIFFFBPKKULCHGH-QQZZJUGLSA-N
XLogP5.35
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one with MolForge

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Related Compounds

6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632724
(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69498011
ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 159692745
(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 163993968
N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75966646
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-[4-(4-methylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123157132
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254358
(3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-(2-cyclopentylethyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70309886
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 148767604
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(5-hydroxypentyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70308633
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123927101
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70309511

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 58254153) is (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one is CCCC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1.
What is the InChIKey of (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is IFFFBPKKULCHGH-QQZZJUGLSA-N. The full InChI is InChI=1S/C31H37Cl2FN4O3/c1-5-7-25(39)37-10-12-38(13-11-37)28(40)27-26(18-8-6-9-19(32)14-18)31(24(36-27)17-30(2,3)4)20-15-22(34)21(33)16-23(20)35-29(31)41/h6,8-9,14-16,24,26-27,36H,5,7,10-13,17H2,1-4H3,(H,35,41)/t24-,26+,27-,31+/m1/s1.
What are the key properties of (2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 603.57 g/mol, XLogP of 5.35, 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'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 58254153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).