2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one

C18H20N2O2 — CID 12863267

IUPAC2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C12CCCCC2=O
InChIInChI=1S/C18H20N2O2/c1-12(21)20-11-9-14-13-6-2-3-7-15(13)19-17(14)18(20)10-5-4-8-16(18)22/h2-3,6-7,19H,4-5,8-11H2,1H3
InChIKeyIAMSQDAHAIOJLO-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.91
Rot. Bonds

About 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one

2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one (PubChem CID 12863267) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
PubChem CID12863267
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C12CCCCC2=O
InChIInChI=1S/C18H20N2O2/c1-12(21)20-11-9-14-13-6-2-3-7-15(13)19-17(14)18(20)10-5-4-8-16(18)22/h2-3,6-7,19H,4-5,8-11H2,1H3
InChIKeyIAMSQDAHAIOJLO-UHFFFAOYSA-N
XLogP2.91
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one?
The IUPAC name of 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one (CID 12863267) is 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one.
What is the SMILES notation for 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one?
The canonical SMILES for 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one is CC(=O)N1CCc2c([nH]c3ccccc23)C12CCCCC2=O.
What is the InChIKey of 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one?
The InChIKey is IAMSQDAHAIOJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12(21)20-11-9-14-13-6-2-3-7-15(13)19-17(14)18(20)10-5-4-8-16(18)22/h2-3,6-7,19H,4-5,8-11H2,1H3.
What are the key properties of 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one?
2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one has a molecular weight of 296.37 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one is sourced from PubChem (CID 12863267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).