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

C32H34FN3O — CID 11956986

IUPAC[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1cccc(F)c1)(N(C)C)CC2
InChIInChI=1S/C32H34FN3O/c1-22-9-4-5-12-25(22)30(37)36-20-15-27-26-13-6-7-14-28(26)34-29(27)32(36)18-16-31(17-19-32,35(2)3)23-10-8-11-24(33)21-23/h4-14,21,34H,15-20H2,1-3H3
InChIKeyDUQLKGFEXZLMCD-UHFFFAOYSA-N
MW495.64 g/mol
LogP6.54
Rot. Bonds3

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

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone (PubChem CID 11956986) has the molecular formula C32H34FN3O and a molecular weight of 495.64 g/mol. Its IUPAC name is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
PubChem CID11956986
Molecular FormulaC32H34FN3O
Molecular Weight495.64 g/mol
Exact Mass495.27
IUPAC Name[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1cccc(F)c1)(N(C)C)CC2
InChIInChI=1S/C32H34FN3O/c1-22-9-4-5-12-25(22)30(37)36-20-15-27-26-13-6-7-14-28(26)34-29(27)32(36)18-16-31(17-19-32,35(2)3)23-10-8-11-24(33)21-23/h4-14,21,34H,15-20H2,1-3H3
InChIKeyDUQLKGFEXZLMCD-UHFFFAOYSA-N
XLogP6.54
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)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
(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'-(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
[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
[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
CID 58172880
(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66710142
[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone
CID 59803789
cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 59803763
[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 140741652
1-(3-fluorophenyl)-N,N-dimethyl-4-(3-methyl-1H-indol-2-yl)cyclohexan-1-amine
CID 66782954
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate
CID 143307054

Frequently Asked Questions

What is the IUPAC name of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone?
The IUPAC name of [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) is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1cccc(F)c1)(N(C)C)CC2.
What is the InChIKey of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone?
The InChIKey is DUQLKGFEXZLMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O/c1-22-9-4-5-12-25(22)30(37)36-20-15-27-26-13-6-7-14-28(26)34-29(27)32(36)18-16-31(17-19-32,35(2)3)23-10-8-11-24(33)21-23/h4-14,21,34H,15-20H2,1-3H3.
What are the key properties of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone?
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone has a molecular weight of 495.64 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 11956986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).