[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C33H34F3N3O — CID 11956577

IUPAC[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(C)C1(Cc2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H34F3N3O/c1-38(2)31(22-23-8-4-3-5-9-23)17-19-32(20-18-31)29-27(26-10-6-7-11-28(26)37-29)16-21-39(32)30(40)24-12-14-25(15-13-24)33(34,35)36/h3-15,37H,16-22H2,1-2H3
InChIKeyBDLXUWITGYPVFT-UHFFFAOYSA-N
MW545.65 g/mol
LogP7.20
Rot. Bonds4

About [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11956577) has the molecular formula C33H34F3N3O and a molecular weight of 545.65 g/mol. Its IUPAC name is [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11956577
Molecular FormulaC33H34F3N3O
Molecular Weight545.65 g/mol
Exact Mass545.27
IUPAC Name[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(C)C1(Cc2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H34F3N3O/c1-38(2)31(22-23-8-4-3-5-9-23)17-19-32(20-18-31)29-27(26-10-6-7-11-28(26)37-29)16-21-39(32)30(40)24-12-14-25(15-13-24)33(34,35)36/h3-15,37H,16-22H2,1-2H3
InChIKeyBDLXUWITGYPVFT-UHFFFAOYSA-N
XLogP7.20
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone
CID 11956467
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140528573
(3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 11956985
1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 59198543
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone
CID 66772251
cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 59803763
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11956856
fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate
CID 143307054
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
CID 11956986
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
CID 66771810

Frequently Asked Questions

What is the IUPAC name of [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11956577) is [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone is CN(C)C1(Cc2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BDLXUWITGYPVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O/c1-38(2)31(22-23-8-4-3-5-9-23)17-19-32(20-18-31)29-27(26-10-6-7-11-28(26)37-29)16-21-39(32)30(40)24-12-14-25(15-13-24)33(34,35)36/h3-15,37H,16-22H2,1-2H3.
What are the key properties of [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 545.65 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11956577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).