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

C15H17ClN2O — CID 3678812

IUPAC4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
SMILESO=C(CCCCl)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C15H17ClN2O/c16-8-3-6-15(19)18-9-7-14-12(10-18)11-4-1-2-5-13(11)17-14/h1-2,4-5,17H,3,6-10H2
InChIKeyPAOMATUKHSKOND-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.07
Rot. Bonds3

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

4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one (PubChem CID 3678812) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
PubChem CID3678812
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
SMILESO=C(CCCCl)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C15H17ClN2O/c16-8-3-6-15(19)18-9-7-14-12(10-18)11-4-1-2-5-13(11)17-14/h1-2,4-5,17H,3,6-10H2
InChIKeyPAOMATUKHSKOND-UHFFFAOYSA-N
XLogP3.07
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one (CID 3678812) is 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one is O=C(CCCCl)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The InChIKey is PAOMATUKHSKOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-8-3-6-15(19)18-9-7-14-12(10-18)11-4-1-2-5-13(11)17-14/h1-2,4-5,17H,3,6-10H2.
What are the key properties of 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one?
4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one has a molecular weight of 276.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one is sourced from PubChem (CID 3678812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).