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

C29H36FN3O — CID 140741629

IUPAC1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1cccc(F)c1N(C)C)CC2
InChIInChI=1S/C29H36FN3O/c1-4-5-13-26(34)33-19-16-23-22-9-6-7-12-25(22)31-28(23)29(33)17-14-20(15-18-29)21-10-8-11-24(30)27(21)32(2)3/h6-12,20,31H,4-5,13-19H2,1-3H3
InChIKeyYJNDVGNZEPCPDF-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.50
Rot. Bonds5

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

1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one (PubChem CID 140741629) has the molecular formula C29H36FN3O and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one
PubChem CID140741629
Molecular FormulaC29H36FN3O
Molecular Weight461.63 g/mol
Exact Mass461.28
IUPAC Name1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1cccc(F)c1N(C)C)CC2
InChIInChI=1S/C29H36FN3O/c1-4-5-13-26(34)33-19-16-23-22-9-6-7-12-25(22)31-28(23)29(33)17-14-20(15-18-29)21-10-8-11-24(30)27(21)32(2)3/h6-12,20,31H,4-5,13-19H2,1-3H3
InChIKeyYJNDVGNZEPCPDF-UHFFFAOYSA-N
XLogP6.50
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[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
[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone
CID 140741659
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-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
CID 66771905
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
1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one
CID 66771663
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
2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone
CID 66772170
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone
CID 66772251
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one
CID 66772526
1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 66772099

Frequently Asked Questions

What is the IUPAC name of 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one?
The IUPAC name of 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one (CID 140741629) is 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one.
What is the SMILES notation for 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one?
The canonical SMILES for 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one is CCCCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1cccc(F)c1N(C)C)CC2.
What is the InChIKey of 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one?
The InChIKey is YJNDVGNZEPCPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O/c1-4-5-13-26(34)33-19-16-23-22-9-6-7-12-25(22)31-28(23)29(33)17-14-20(15-18-29)21-10-8-11-24(30)27(21)32(2)3/h6-12,20,31H,4-5,13-19H2,1-3H3.
What are the key properties of 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one?
1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one has a molecular weight of 461.63 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one is sourced from PubChem (CID 140741629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).