2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride

C20H20Cl3N3O — CID 22396879

IUPAC2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride
SMILESCl.O=C(Cn1c2c(c3c(Cl)c(Cl)ccc31)CCNCC2)Nc1ccccc1
InChIInChI=1S/C20H19Cl2N3O.ClH/c21-15-6-7-17-19(20(15)22)14-8-10-23-11-9-16(14)25(17)12-18(26)24-13-4-2-1-3-5-13;/h1-7,23H,8-12H2,(H,24,26);1H
InChIKeyVAFKWYMPMSKMDL-UHFFFAOYSA-N
MW424.76 g/mol
LogP4.70
Rot. Bonds3

About 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride

2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride (PubChem CID 22396879) has the molecular formula C20H20Cl3N3O and a molecular weight of 424.76 g/mol. Its IUPAC name is 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride
PubChem CID22396879
Molecular FormulaC20H20Cl3N3O
Molecular Weight424.76 g/mol
Exact Mass423.07
IUPAC Name2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride
SMILESCl.O=C(Cn1c2c(c3c(Cl)c(Cl)ccc31)CCNCC2)Nc1ccccc1
InChIInChI=1S/C20H19Cl2N3O.ClH/c21-15-6-7-17-19(20(15)22)14-8-10-23-11-9-16(14)25(17)12-18(26)24-13-4-2-1-3-5-13;/h1-7,23H,8-12H2,(H,24,26);1H
InChIKeyVAFKWYMPMSKMDL-UHFFFAOYSA-N
XLogP4.70
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 22396785
2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 22396861
N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129490
2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 22396570
2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 10024914
N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
CID 22396810
2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 22396833
1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea
CID 21129460
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
2-(7,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 22396555
2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 22396839
2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-N-phenylacetamide
CID 123366324

Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride?
The IUPAC name of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride (CID 22396879) is 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride?
The canonical SMILES for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride is Cl.O=C(Cn1c2c(c3c(Cl)c(Cl)ccc31)CCNCC2)Nc1ccccc1.
What is the InChIKey of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride?
The InChIKey is VAFKWYMPMSKMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O.ClH/c21-15-6-7-17-19(20(15)22)14-8-10-23-11-9-16(14)25(17)12-18(26)24-13-4-2-1-3-5-13;/h1-7,23H,8-12H2,(H,24,26);1H.
What are the key properties of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride?
2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride has a molecular weight of 424.76 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride is sourced from PubChem (CID 22396879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).