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

C35H38FN3O — CID 66772099

IUPAC1-[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
SMILESCC(=Cc1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1cccc(F)c1)N(C)C)CC2
InChIInChI=1S/C35H38FN3O/c1-24(22-25-10-5-4-6-11-25)34(40)39-21-18-30-29-14-7-8-15-31(29)37-33(30)35(39)19-16-26(17-20-35)32(38(2)3)27-12-9-13-28(36)23-27/h4-15,22-23,26,32,37H,16-21H2,1-3H3
InChIKeyQIGZUEQLCSTTPC-UHFFFAOYSA-N
MW535.71 g/mol
LogP7.48
Rot. Bonds5

About 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

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 (PubChem CID 66772099) has the molecular formula C35H38FN3O and a molecular weight of 535.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID66772099
Molecular FormulaC35H38FN3O
Molecular Weight535.71 g/mol
Exact Mass535.30
IUPAC Name1-[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
SMILESCC(=Cc1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1cccc(F)c1)N(C)C)CC2
InChIInChI=1S/C35H38FN3O/c1-24(22-25-10-5-4-6-11-25)34(40)39-21-18-30-29-14-7-8-15-31(29)37-33(30)35(39)19-16-26(17-20-35)32(38(2)3)27-12-9-13-28(36)23-27/h4-15,22-23,26,32,37H,16-21H2,1-3H3
InChIKeyQIGZUEQLCSTTPC-UHFFFAOYSA-N
XLogP7.48
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=Cc1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1cccc(F)c1)N(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is QIGZUEQLCSTTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O/c1-24(22-25-10-5-4-6-11-25)34(40)39-21-18-30-29-14-7-8-15-31(29)37-33(30)35(39)19-16-26(17-20-35)32(38(2)3)27-12-9-13-28(36)23-27/h4-15,22-23,26,32,37H,16-21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 535.71 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66772099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).