(3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide

C30H34Cl2FN3O3 — CID 71568524

IUPAC(3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide
SMILESCC(C)(C)C[C@@H]1C=C(C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H34Cl2FN3O3/c1-29(2,3)17-18-15-21(27(37)34-9-10-36-11-13-39-14-12-36)25(20-5-4-6-23(32)26(20)33)30(18)22-8-7-19(31)16-24(22)35-28(30)38/h4-8,15-16,18,25H,9-14,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,25+,30+/m0/s1
InChIKeyKVVPUBZAAUAFGG-DHDSDNCCSA-N
MW574.52 g/mol
LogP5.55
Rot. Bonds6

About (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide

(3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide (PubChem CID 71568524) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide.

Molecular Properties

Compound Name(3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide
PubChem CID71568524
Molecular FormulaC30H34Cl2FN3O3
Molecular Weight574.52 g/mol
Exact Mass573.20
IUPAC Name(3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide
SMILESCC(C)(C)C[C@@H]1C=C(C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H34Cl2FN3O3/c1-29(2,3)17-18-15-21(27(37)34-9-10-36-11-13-39-14-12-36)25(20-5-4-6-23(32)26(20)33)30(18)22-8-7-19(31)16-24(22)35-28(30)38/h4-8,15-16,18,25H,9-14,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,25+,30+/m0/s1
InChIKeyKVVPUBZAAUAFGG-DHDSDNCCSA-N
XLogP5.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide with MolForge

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Related Compounds

(1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxamide
CID 71567995
6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-methyl-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632926
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-pyrrolidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75966623
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937962
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-methylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254389
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2R)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 173078333
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
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-(2-piperidin-1-ylethyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385530
(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
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25057857
(2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide
CID 59549155
methyl (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 58710848

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide?
The IUPAC name of (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide (CID 71568524) is (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide.
What is the SMILES notation for (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide?
The canonical SMILES for (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide is CC(C)(C)C[C@@H]1C=C(C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide?
The InChIKey is KVVPUBZAAUAFGG-DHDSDNCCSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3/c1-29(2,3)17-18-15-21(27(37)34-9-10-36-11-13-39-14-12-36)25(20-5-4-6-23(32)26(20)33)30(18)22-8-7-19(31)16-24(22)35-28(30)38/h4-8,15-16,18,25H,9-14,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,25+,30+/m0/s1.
What are the key properties of (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide?
(3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide has a molecular weight of 574.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'R)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carboxamide is sourced from PubChem (CID 71568524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).