(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

C30H36Cl2FN3O3 — CID 71567995

IUPAC(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
SMILESCC(C)(C)C[C@@H]1C[C@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H36Cl2FN3O3/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/h4-8,16,18,21,25H,9-15,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,21-,25-,30+/m0/s1
InChIKeyQUTGPCHBWJQBOB-QUOVGBPBSA-N
MW576.54 g/mol
LogP5.63
Rot. Bonds6

About (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

(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 (PubChem CID 71567995) has the molecular formula C30H36Cl2FN3O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71567995
Molecular FormulaC30H36Cl2FN3O3
Molecular Weight576.54 g/mol
Exact Mass575.21
IUPAC Name(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
SMILESCC(C)(C)C[C@@H]1C[C@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H36Cl2FN3O3/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/h4-8,16,18,21,25H,9-15,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,21-,25-,30+/m0/s1
InChIKeyQUTGPCHBWJQBOB-QUOVGBPBSA-N
XLogP5.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
(1'R,2'S,3R,4'S)-N-[4-(3-amino-3-oxopropyl)phenyl]-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxamide
CID 58286369
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
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
(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,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,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,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
(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)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385503

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C[C@@H]1C[C@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (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?
The InChIKey is QUTGPCHBWJQBOB-QUOVGBPBSA-N. The full InChI is InChI=1S/C30H36Cl2FN3O3/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/h4-8,16,18,21,25H,9-15,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,21-,25-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71567995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).