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

C28H34FN3O — CID 66771905

IUPAC1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccc(F)cc1)N(C)C)CC2
InChIInChI=1S/C28H34FN3O/c1-4-25(33)32-18-15-23-22-7-5-6-8-24(22)30-27(23)28(32)16-13-20(14-17-28)26(31(2)3)19-9-11-21(29)12-10-19/h5-12,20,26,30H,4,13-18H2,1-3H3
InChIKeyFTOHIFAKDYDIKK-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.79
Rot. Bonds4

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

1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one (PubChem CID 66771905) has the molecular formula C28H34FN3O and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
PubChem CID66771905
Molecular FormulaC28H34FN3O
Molecular Weight447.60 g/mol
Exact Mass447.27
IUPAC Name1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccc(F)cc1)N(C)C)CC2
InChIInChI=1S/C28H34FN3O/c1-4-25(33)32-18-15-23-22-7-5-6-8-24(22)30-27(23)28(32)16-13-20(14-17-28)26(31(2)3)19-9-11-21(29)12-10-19/h5-12,20,26,30H,4,13-18H2,1-3H3
InChIKeyFTOHIFAKDYDIKK-UHFFFAOYSA-N
XLogP5.79
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
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-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one
CID 66772284
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone
CID 66772251
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'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
CID 66772375
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-[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
1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one
CID 66772194
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'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one
CID 140741629
cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 59803763

Frequently Asked Questions

What is the IUPAC name of 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
The IUPAC name of 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) is 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one.
What is the SMILES notation for 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
The canonical SMILES for 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one is CCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccc(F)cc1)N(C)C)CC2.
What is the InChIKey of 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
The InChIKey is FTOHIFAKDYDIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O/c1-4-25(33)32-18-15-23-22-7-5-6-8-24(22)30-27(23)28(32)16-13-20(14-17-28)26(31(2)3)19-9-11-21(29)12-10-19/h5-12,20,26,30H,4,13-18H2,1-3H3.
What are the key properties of 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one has a molecular weight of 447.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one is sourced from PubChem (CID 66771905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).