(3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde

C27H22ClNO2 — CID 135003094

IUPAC(3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde
SMILESC[C@H]1C=C(C=O)[C@@H](c2ccccc2)[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1c1ccccc1
InChIInChI=1S/C27H22ClNO2/c1-17-14-20(16-30)25(19-10-6-3-7-11-19)27(24(17)18-8-4-2-5-9-18)22-15-21(28)12-13-23(22)29-26(27)31/h2-17,24-25H,1H3,(H,29,31)/t17-,24-,25+,27+/m0/s1
InChIKeyLLFBQTGOGAKBIE-QKSQJBIDSA-N
MW427.93 g/mol
LogP5.87
Rot. Bonds3

About (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde

(3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde (PubChem CID 135003094) has the molecular formula C27H22ClNO2 and a molecular weight of 427.93 g/mol. Its IUPAC name is (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde.

Molecular Properties

Compound Name(3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde
PubChem CID135003094
Molecular FormulaC27H22ClNO2
Molecular Weight427.93 g/mol
Exact Mass427.13
IUPAC Name(3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde
SMILESC[C@H]1C=C(C=O)[C@@H](c2ccccc2)[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1c1ccccc1
InChIInChI=1S/C27H22ClNO2/c1-17-14-20(16-30)25(19-10-6-3-7-11-19)27(24(17)18-8-4-2-5-9-18)22-15-21(28)12-13-23(22)29-26(27)31/h2-17,24-25H,1H3,(H,29,31)/t17-,24-,25+,27+/m0/s1
InChIKeyLLFBQTGOGAKBIE-QKSQJBIDSA-N
XLogP5.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 139092820
CID 139092820
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
5-fluoro-2',3'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58482281
5-chloro-2'-naphthalen-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71200943
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one
CID 130804081
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
5-chloro-3-diphenylphosphoryl-3-hydroxy-1H-indol-2-one
CID 138968426
(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 6957295
6-chloro-N,N-dimethyl-5'-(2-methylpropyl)-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67287356
(3S)-5-chloro-3-hydroxy-3-[(2S)-1-oxo-1-phenylpropan-2-yl]-1H-indol-2-one
CID 957683

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde?
The IUPAC name of (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde (CID 135003094) is (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde.
What is the SMILES notation for (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde?
The canonical SMILES for (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde is C[C@H]1C=C(C=O)[C@@H](c2ccccc2)[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde?
The InChIKey is LLFBQTGOGAKBIE-QKSQJBIDSA-N. The full InChI is InChI=1S/C27H22ClNO2/c1-17-14-20(16-30)25(19-10-6-3-7-11-19)27(24(17)18-8-4-2-5-9-18)22-15-21(28)12-13-23(22)29-26(27)31/h2-17,24-25H,1H3,(H,29,31)/t17-,24-,25+,27+/m0/s1.
What are the key properties of (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde?
(3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde has a molecular weight of 427.93 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'S,6'R)-5-chloro-3'-methyl-2-oxo-4',6'-diphenylspiro[1H-indole-3,5'-cyclohexene]-1'-carbaldehyde is sourced from PubChem (CID 135003094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).