6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one

C13H13ClN2O — CID 70098889

IUPAC6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one
SMILESCC1C(=O)NCCc2c1n(Cl)c1ccccc21
InChIInChI=1S/C13H13ClN2O/c1-8-12-10(6-7-15-13(8)17)9-4-2-3-5-11(9)16(12)14/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyUMBZXZNTTNJQRY-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.42
Rot. Bonds

About 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one

6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one (PubChem CID 70098889) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one.

Molecular Properties

Compound Name6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one
PubChem CID70098889
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one
SMILESCC1C(=O)NCCc2c1n(Cl)c1ccccc21
InChIInChI=1S/C13H13ClN2O/c1-8-12-10(6-7-15-13(8)17)9-4-2-3-5-11(9)16(12)14/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyUMBZXZNTTNJQRY-UHFFFAOYSA-N
XLogP2.42
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-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 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one?
The IUPAC name of 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one (CID 70098889) is 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one.
What is the SMILES notation for 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one?
The canonical SMILES for 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one is CC1C(=O)NCCc2c1n(Cl)c1ccccc21.
What is the InChIKey of 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one?
The InChIKey is UMBZXZNTTNJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8-12-10(6-7-15-13(8)17)9-4-2-3-5-11(9)16(12)14/h2-5,8H,6-7H2,1H3,(H,15,17).
What are the key properties of 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one?
6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one has a molecular weight of 248.71 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-1,2,3,5-tetrahydroazepino[4,5-b]indol-4-one is sourced from PubChem (CID 70098889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).