1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one

C15H18N2O — CID 666793

IUPAC1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
SMILESCCCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C15H18N2O/c1-2-5-15(18)17-9-8-14-12(10-17)11-6-3-4-7-13(11)16-14/h3-4,6-7,16H,2,5,8-10H2,1H3
InChIKeyQOZDRNWTEGOGFA-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.85
Rot. Bonds2

About 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one

1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one (PubChem CID 666793) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
PubChem CID666793
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
SMILESCCCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C15H18N2O/c1-2-5-15(18)17-9-8-14-12(10-17)11-6-3-4-7-13(11)16-14/h3-4,6-7,16H,2,5,8-10H2,1H3
InChIKeyQOZDRNWTEGOGFA-UHFFFAOYSA-N
XLogP2.85
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole
CID 160510
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Indoramin hydrochloride
CID 38102
Indole, 3-((4-methylpiperidino)methyl)-
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CID 122162

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The IUPAC name of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one (CID 666793) is 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one.
What is the SMILES notation for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The canonical SMILES for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one is CCCC(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The InChIKey is QOZDRNWTEGOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-5-15(18)17-9-8-14-12(10-17)11-6-3-4-7-13(11)16-14/h3-4,6-7,16H,2,5,8-10H2,1H3.
What are the key properties of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one has a molecular weight of 242.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one is sourced from PubChem (CID 666793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).