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

C31H32FN3O — CID 11956467

IUPAC[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccccc1
InChIInChI=1S/C31H32FN3O/c1-34(2)30(23-11-8-12-24(32)21-23)16-18-31(19-17-30)28-26(25-13-6-7-14-27(25)33-28)15-20-35(31)29(36)22-9-4-3-5-10-22/h3-14,21,33H,15-20H2,1-2H3
InChIKeyNNCKYJOVKICMOV-UHFFFAOYSA-N
MW481.62 g/mol
LogP6.23
Rot. Bonds3

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

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone (PubChem CID 11956467) has the molecular formula C31H32FN3O and a molecular weight of 481.62 g/mol. Its IUPAC name is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone
PubChem CID11956467
Molecular FormulaC31H32FN3O
Molecular Weight481.62 g/mol
Exact Mass481.25
IUPAC Name[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccccc1
InChIInChI=1S/C31H32FN3O/c1-34(2)30(23-11-8-12-24(32)21-23)16-18-31(19-17-30)28-26(25-13-6-7-14-27(25)33-28)15-20-35(31)29(36)22-9-4-3-5-10-22/h3-14,21,33H,15-20H2,1-2H3
InChIKeyNNCKYJOVKICMOV-UHFFFAOYSA-N
XLogP6.23
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone?
The IUPAC name of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone (CID 11956467) is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone.
What is the SMILES notation for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone?
The canonical SMILES for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone is CN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccccc1.
What is the InChIKey of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone?
The InChIKey is NNCKYJOVKICMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O/c1-34(2)30(23-11-8-12-24(32)21-23)16-18-31(19-17-30)28-26(25-13-6-7-14-27(25)33-28)15-20-35(31)29(36)22-9-4-3-5-10-22/h3-14,21,33H,15-20H2,1-2H3.
What are the key properties of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone?
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone has a molecular weight of 481.62 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone is sourced from PubChem (CID 11956467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).