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

C34H37N3O — CID 66772526

IUPAC1-[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
SMILESCN(C)C(c1ccccc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)C=Cc1ccccc1
InChIInChI=1S/C34H37N3O/c1-36(2)32(26-13-7-4-8-14-26)27-19-22-34(23-20-27)33-29(28-15-9-10-16-30(28)35-33)21-24-37(34)31(38)18-17-25-11-5-3-6-12-25/h3-18,27,32,35H,19-24H2,1-2H3
InChIKeyCLHLAOMWRTZVIS-UHFFFAOYSA-N
MW503.69 g/mol
LogP6.95
Rot. Bonds5

About 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

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 (PubChem CID 66772526) has the molecular formula C34H37N3O and a molecular weight of 503.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID66772526
Molecular FormulaC34H37N3O
Molecular Weight503.69 g/mol
Exact Mass503.29
IUPAC Name1-[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
SMILESCN(C)C(c1ccccc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)C=Cc1ccccc1
InChIInChI=1S/C34H37N3O/c1-36(2)32(26-13-7-4-8-14-26)27-19-22-34(23-20-27)33-29(28-15-9-10-16-30(28)35-33)21-24-37(34)31(38)18-17-25-11-5-3-6-12-25/h3-18,27,32,35H,19-24H2,1-2H3
InChIKeyCLHLAOMWRTZVIS-UHFFFAOYSA-N
XLogP6.95
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(c1ccccc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)C=Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CLHLAOMWRTZVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O/c1-36(2)32(26-13-7-4-8-14-26)27-19-22-34(23-20-27)33-29(28-15-9-10-16-30(28)35-33)21-24-37(34)31(38)18-17-25-11-5-3-6-12-25/h3-18,27,32,35H,19-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 503.69 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66772526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).