2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide

C28H26ClN3O2 — CID 127046453

IUPAC2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C28H26ClN3O2/c1-17-6-5-7-18(2)26(17)31-28(34)27(19-10-12-20(29)13-11-19)32-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(32)33/h3-13,27,30H,14-16H2,1-2H3,(H,31,34)
InChIKeyJGULJSGDGBKDOE-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.75
Rot. Bonds4

About 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide

2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (PubChem CID 127046453) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
PubChem CID127046453
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C28H26ClN3O2/c1-17-6-5-7-18(2)26(17)31-28(34)27(19-10-12-20(29)13-11-19)32-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(32)33/h3-13,27,30H,14-16H2,1-2H3,(H,31,34)
InChIKeyJGULJSGDGBKDOE-UHFFFAOYSA-N
XLogP5.75
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide 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-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
CID 127047902
(2S)-2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 7279324
N-(2-ethyl-6-methylphenyl)-2-(2-oxoazetidin-1-yl)-2-(4-phenoxyphenyl)acetamide
CID 23761912
2-(4-chlorophenyl)-N-(2-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 3520877
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 71704090
2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one
CID 91638015
(2R)-N-(2,6-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylacetamide
CID 94778881
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 17079114
(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808
4-chloro-N-[(E)-2,3,4,9-tetrahydrocarbazol-1-ylideneamino]benzamide
CID 135849252

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (CID 127046453) is 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is Cc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The InChIKey is JGULJSGDGBKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c1-17-6-5-7-18(2)26(17)31-28(34)27(19-10-12-20(29)13-11-19)32-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(32)33/h3-13,27,30H,14-16H2,1-2H3,(H,31,34).
What are the key properties of 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide has a molecular weight of 471.99 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 127046453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).