fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate

C29H36FN3O3 — CID 143307054

IUPACfluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(N(C)C)CC2.Fc1ccccc1
InChIInChI=1S/C23H31N3O3.C6H5F/c1-25(2)16-10-13-23(14-11-16)22-18(17-6-4-5-7-19(17)24-22)12-15-26(23)20(27)8-9-21(28)29-3;7-6-4-2-1-3-5-6/h4-7,16,24H,8-15H2,1-3H3;1-5H
InChIKeyRDOXRRJJZAYDCK-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.03
Rot. Bonds4

About fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate

fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate (PubChem CID 143307054) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namefluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate
PubChem CID143307054
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Namefluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(N(C)C)CC2.Fc1ccccc1
InChIInChI=1S/C23H31N3O3.C6H5F/c1-25(2)16-10-13-23(14-11-16)22-18(17-6-4-5-7-19(17)24-22)12-15-26(23)20(27)8-9-21(28)29-3;7-6-4-2-1-3-5-6/h4-7,16,24H,8-15H2,1-3H3;1-5H
InChIKeyRDOXRRJJZAYDCK-UHFFFAOYSA-N
XLogP5.03
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]pentan-1-one
CID 140741629
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone
CID 66772251
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'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone
CID 11956467
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-(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
cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 59803763
[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-[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
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate?
The IUPAC name of fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate (CID 143307054) is fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate.
What is the SMILES notation for fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate?
The canonical SMILES for fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(N(C)C)CC2.Fc1ccccc1.
What is the InChIKey of fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate?
The InChIKey is RDOXRRJJZAYDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.C6H5F/c1-25(2)16-10-13-23(14-11-16)22-18(17-6-4-5-7-19(17)24-22)12-15-26(23)20(27)8-9-21(28)29-3;7-6-4-2-1-3-5-6/h4-7,16,24H,8-15H2,1-3H3;1-5H.
What are the key properties of fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate?
fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate has a molecular weight of 493.62 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate is sourced from PubChem (CID 143307054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).