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

C26H31N3O — CID 11956412

IUPAC1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1ccccc1)(N(C)C)CC2
InChIInChI=1S/C26H31N3O/c1-19(30)29-18-13-22-21-11-7-8-12-23(21)27-24(22)26(29)16-14-25(15-17-26,28(2)3)20-9-5-4-6-10-20/h4-12,27H,13-18H2,1-3H3
InChIKeyOZMIXURVHNPRPT-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.80
Rot. Bonds2

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

1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone (PubChem CID 11956412) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone
PubChem CID11956412
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1ccccc1)(N(C)C)CC2
InChIInChI=1S/C26H31N3O/c1-19(30)29-18-13-22-21-11-7-8-12-23(21)27-24(22)26(29)16-14-25(15-17-26,28(2)3)20-9-5-4-6-10-20/h4-12,27H,13-18H2,1-3H3
InChIKeyOZMIXURVHNPRPT-UHFFFAOYSA-N
XLogP4.80
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone?
The IUPAC name of 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone (CID 11956412) is 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone is CC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1ccccc1)(N(C)C)CC2.
What is the InChIKey of 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone?
The InChIKey is OZMIXURVHNPRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-19(30)29-18-13-22-21-11-7-8-12-23(21)27-24(22)26(29)16-14-25(15-17-26,28(2)3)20-9-5-4-6-10-20/h4-12,27H,13-18H2,1-3H3.
What are the key properties of 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone?
1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone has a molecular weight of 401.55 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone is sourced from PubChem (CID 11956412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).