N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride

C22H26ClN3O — CID 22396810

IUPACN-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
SMILESCc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCNCC3)c1C.Cl
InChIInChI=1S/C22H25N3O.ClH/c1-15-6-5-8-19(16(15)2)24-22(26)14-25-20-9-4-3-7-17(20)18-10-12-23-13-11-21(18)25;/h3-9,23H,10-14H2,1-2H3,(H,24,26);1H
InChIKeyAFFUUBNMXSHTLU-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.01
Rot. Bonds3

About N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride

N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride (PubChem CID 22396810) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
PubChem CID22396810
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC NameN-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
SMILESCc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCNCC3)c1C.Cl
InChIInChI=1S/C22H25N3O.ClH/c1-15-6-5-8-19(16(15)2)24-22(26)14-25-20-9-4-3-7-17(20)18-10-12-23-13-11-21(18)25;/h3-9,23H,10-14H2,1-2H3,(H,24,26);1H
InChIKeyAFFUUBNMXSHTLU-UHFFFAOYSA-N
XLogP4.01
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 10024914
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
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-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 22396570
N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129490
tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396686
N-(2,3-dimethylphenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 965806
2-(3-benzoylindol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 2953381
N-(2,3-dimethylphenyl)-2-[4-(morpholine-4-carbonyl)-2-oxoquinolin-1-yl]acetamide
CID 17251039
N-(4-methoxyphenyl)-3-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)propanamide;hydrochloride
CID 22396982
2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 22396947
6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid
CID 70026598

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride (CID 22396810) is N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride is Cc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCNCC3)c1C.Cl.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride?
The InChIKey is AFFUUBNMXSHTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.ClH/c1-15-6-5-8-19(16(15)2)24-22(26)14-25-20-9-4-3-7-17(20)18-10-12-23-13-11-21(18)25;/h3-9,23H,10-14H2,1-2H3,(H,24,26);1H.
What are the key properties of N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride?
N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride is sourced from PubChem (CID 22396810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).