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

C26H28ClN3O2 — CID 127046452

IUPAC2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESO=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C26H28ClN3O2/c27-18-12-10-17(11-13-18)25(26(32)28-19-6-2-1-3-7-19)30-15-14-21-20-8-4-5-9-22(20)29-23(21)16-24(30)31/h4-5,8-13,19,25,29H,1-3,6-7,14-16H2,(H,28,32)
InChIKeyUIXWNKCDEZZAES-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.94
Rot. Bonds4

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

2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (PubChem CID 127046452) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
PubChem CID127046452
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESO=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C26H28ClN3O2/c27-18-12-10-17(11-13-18)25(26(32)28-19-6-2-1-3-7-19)30-15-14-21-20-8-4-5-9-22(20)29-23(21)16-24(30)31/h4-5,8-13,19,25,29H,1-3,6-7,14-16H2,(H,28,32)
InChIKeyUIXWNKCDEZZAES-UHFFFAOYSA-N
XLogP4.94
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Chloro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383785
11-Chloro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383786
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
N-Methyl-Nalpha-[(2-Methyl-1h-Indol-3-Yl)acetyl]-N-Phenyl-L-Phenylalaninamide
CID 49800090
N-[2-(4-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 4782931
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-, (S)-
CID 39760
8,10-Dichloropaullone
CID 396572
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
N-[7-(6-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamino)-heptyl]-2-(1,3-dioxo-1,3-dihydroisoindol-2-yl)acetamide
CID 10007264
N-[6-(6-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamino)-hexyl]-2-(1,3-dioxo-1,3-dihydroisoindol-2-yl)acetamide
CID 17989636
2-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxo-acetamide
CID 11167242
N,N-Dibutyl-2-[2-(4-chloro-phenyl)-1H-indol-3-yl]-2-oxo-acetamide
CID 11223628

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (CID 127046452) is 2-(4-chlorophenyl)-N-cyclohexyl-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-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The InChIKey is UIXWNKCDEZZAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-18-12-10-17(11-13-18)25(26(32)28-19-6-2-1-3-7-19)30-15-14-21-20-8-4-5-9-22(20)29-23(21)16-24(30)31/h4-5,8-13,19,25,29H,1-3,6-7,14-16H2,(H,28,32).
What are the key properties of 2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
2-(4-chlorophenyl)-N-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide has a molecular weight of 449.98 g/mol, XLogP of 4.94, 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-cyclohexyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 127046452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).