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

C29H35N3O — CID 59803763

IUPACcyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)C1CCC1
InChIInChI=1S/C29H35N3O/c1-31(2)28(22-11-4-3-5-12-22)16-18-29(19-17-28)26-24(23-13-6-7-14-25(23)30-26)15-20-32(29)27(33)21-9-8-10-21/h3-7,11-14,21,30H,8-10,15-20H2,1-2H3
InChIKeyNGNRKDMHMIYVJV-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.58
Rot. Bonds3

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

cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone (PubChem CID 59803763) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
PubChem CID59803763
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Namecyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)C1CCC1
InChIInChI=1S/C29H35N3O/c1-31(2)28(22-11-4-3-5-12-22)16-18-29(19-17-28)26-24(23-13-6-7-14-25(23)30-26)15-20-32(29)27(33)21-9-8-10-21/h3-7,11-14,21,30H,8-10,15-20H2,1-2H3
InChIKeyNGNRKDMHMIYVJV-UHFFFAOYSA-N
XLogP5.58
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone
CID 59803789
[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]-(2-methylphenyl)methanone
CID 11956986
(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
N,N-dimethyl-1-phenyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)cyclohexan-1-amine
CID 10292753
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
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
(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
fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate
CID 143307054
N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide
CID 158979433

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone?
The IUPAC name of cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone (CID 59803763) is cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone.
What is the SMILES notation for cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone?
The canonical SMILES for cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone is CN(C)C1(c2ccccc2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)C1CCC1.
What is the InChIKey of cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone?
The InChIKey is NGNRKDMHMIYVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-31(2)28(22-11-4-3-5-12-22)16-18-29(19-17-28)26-24(23-13-6-7-14-25(23)30-26)15-20-32(29)27(33)21-9-8-10-21/h3-7,11-14,21,30H,8-10,15-20H2,1-2H3.
What are the key properties of cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone?
cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone has a molecular weight of 441.62 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone is sourced from PubChem (CID 59803763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).