2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide

C22H23Cl2N3O — CID 10024914

IUPAC2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c3c(c4cc(Cl)c(Cl)cc42)CCNCC3)c1C
InChIInChI=1S/C22H23Cl2N3O/c1-13-4-3-5-19(14(13)2)26-22(28)12-27-20-7-9-25-8-6-15(20)16-10-17(23)18(24)11-21(16)27/h3-5,10-11,25H,6-9,12H2,1-2H3,(H,26,28)
InChIKeyLGCJIXVJBLMJLL-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.89
Rot. Bonds3

About 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide

2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide (PubChem CID 10024914) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
PubChem CID10024914
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c3c(c4cc(Cl)c(Cl)cc42)CCNCC3)c1C
InChIInChI=1S/C22H23Cl2N3O/c1-13-4-3-5-19(14(13)2)26-22(28)12-27-20-7-9-25-8-6-15(20)16-10-17(23)18(24)11-21(16)27/h3-5,10-11,25H,6-9,12H2,1-2H3,(H,26,28)
InChIKeyLGCJIXVJBLMJLL-UHFFFAOYSA-N
XLogP4.89
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.89
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-(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-(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
tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396686
tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396642
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
2-[2-(3-chlorophenyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 120771204
N-(2,3-dimethylphenyl)-2-(6-methyl-4-oxoquinolin-1-yl)acetamide
CID 100741423
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883
N-(3-chloro-2-methylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6465296

Frequently Asked Questions

What is the IUPAC name of 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide (CID 10024914) is 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(c4cc(Cl)c(Cl)cc42)CCNCC3)c1C.
What is the InChIKey of 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is LGCJIXVJBLMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-13-4-3-5-19(14(13)2)26-22(28)12-27-20-7-9-25-8-6-15(20)16-10-17(23)18(24)11-21(16)27/h3-5,10-11,25H,6-9,12H2,1-2H3,(H,26,28).
What are the key properties of 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide?
2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 416.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 10024914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).