1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one

C15H14N2O — CID 4713438

IUPAC1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C15H14N2O/c1-2-5-15(18)13-8-11-10-6-3-4-7-12(10)17-14(11)9-16-13/h3-4,6-9,17H,2,5H2,1H3
InChIKeyQIZPCEVRKTWHIE-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.70
Rot. Bonds3

About 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one

1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one (PubChem CID 4713438) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
PubChem CID4713438
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C15H14N2O/c1-2-5-15(18)13-8-11-10-6-3-4-7-12(10)17-14(11)9-16-13/h3-4,6-9,17H,2,5H2,1H3
InChIKeyQIZPCEVRKTWHIE-UHFFFAOYSA-N
XLogP3.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one?
The IUPAC name of 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one (CID 4713438) is 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one?
The canonical SMILES for 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one is CCCC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one?
The InChIKey is QIZPCEVRKTWHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-2-5-15(18)13-8-11-10-6-3-4-7-12(10)17-14(11)9-16-13/h3-4,6-9,17H,2,5H2,1H3.
What are the key properties of 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one?
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one has a molecular weight of 238.29 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one is sourced from PubChem (CID 4713438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).