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

C21H23N3O — CID 21129490

IUPACN-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
SMILESCc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCNCC3)c1
InChIInChI=1S/C21H23N3O/c1-15-5-4-6-16(13-15)23-21(25)14-24-19-8-3-2-7-17(19)18-9-11-22-12-10-20(18)24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKeyGBAWSEWCMDZKCQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.28
Rot. Bonds3

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

N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide (PubChem CID 21129490) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
PubChem CID21129490
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
SMILESCc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCNCC3)c1
InChIInChI=1S/C21H23N3O/c1-15-5-4-6-16(13-15)23-21(25)14-24-19-8-3-2-7-17(19)18-9-11-22-12-10-20(18)24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKeyGBAWSEWCMDZKCQ-UHFFFAOYSA-N
XLogP3.28
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.28
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

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
N-(4-methoxyphenyl)-3-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)propanamide;hydrochloride
CID 22396982
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-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride
CID 22396879
N,N-diethyl-1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoquinoline-4-carboxamide
CID 17251057
9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 18788163
6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid
CID 70026598
2-[2-hydroxy-3-(2-hydroxyethyldiazenyl)indol-1-yl]-N-(3-methylphenyl)acetamide
CID 2333388
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
The IUPAC name of N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide (CID 21129490) is N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide is Cc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCNCC3)c1.
What is the InChIKey of N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
The InChIKey is GBAWSEWCMDZKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-5-4-6-16(13-15)23-21(25)14-24-19-8-3-2-7-17(19)18-9-11-22-12-10-20(18)24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25).
What are the key properties of N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide has a molecular weight of 333.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide is sourced from PubChem (CID 21129490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).