(3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

C28H29BrN2O — CID 23767030

IUPAC(3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2cccc(Br)c2)c2ccc(C)cc23)c1
InChIInChI=1S/C28H29BrN2O/c1-20-5-3-6-22(15-20)18-30-13-11-28(12-14-30)19-31(26-10-9-21(2)16-25(26)28)27(32)23-7-4-8-24(29)17-23/h3-10,15-17H,11-14,18-19H2,1-2H3
InChIKeyVTYHFXPLWZPMDF-UHFFFAOYSA-N
MW489.46 g/mol
LogP6.26
Rot. Bonds3

About (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

(3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 23767030) has the molecular formula C28H29BrN2O and a molecular weight of 489.46 g/mol. Its IUPAC name is (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
PubChem CID23767030
Molecular FormulaC28H29BrN2O
Molecular Weight489.46 g/mol
Exact Mass488.15
IUPAC Name(3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2cccc(Br)c2)c2ccc(C)cc23)c1
InChIInChI=1S/C28H29BrN2O/c1-20-5-3-6-22(15-20)18-30-13-11-28(12-14-30)19-31(26-10-9-21(2)16-25(26)28)27(32)23-7-4-8-24(29)17-23/h3-10,15-17H,11-14,18-19H2,1-2H3
InChIKeyVTYHFXPLWZPMDF-UHFFFAOYSA-N
XLogP6.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile
CID 23990897
[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
CID 23937588
3-methyl-1-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]butan-1-one
CID 23826004
(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23989041
N-cyclohexyl-5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23909492
1'-[(3-chlorophenyl)methyl]-N-ethyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23993427
1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one
CID 23770953
N-(2,4-difluorophenyl)-5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23854299
[1'-[(3-chlorophenyl)methyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
CID 23963856
(5-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 167493963
CID 167493928
CID 167493928
(3,5-dimethyl-1,2-oxazol-4-yl)-[5-fluoro-1'-[(4-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23935569

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 23767030) is (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1cccc(CN2CCC3(CC2)CN(C(=O)c2cccc(Br)c2)c2ccc(C)cc23)c1.
What is the InChIKey of (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is VTYHFXPLWZPMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O/c1-20-5-3-6-22(15-20)18-30-13-11-28(12-14-30)19-31(26-10-9-21(2)16-25(26)28)27(32)23-7-4-8-24(29)17-23/h3-10,15-17H,11-14,18-19H2,1-2H3.
What are the key properties of (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 489.46 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 23767030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).