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

C24H26ClN3O2 — CID 127046451

IUPACN-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H26ClN3O2/c1-24(2,3)27-23(30)22(15-8-10-16(25)11-9-15)28-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(28)29/h4-11,22,26H,12-14H2,1-3H3,(H,27,30)
InChIKeyNAYOZXVQLJRKTB-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.40
Rot. Bonds3

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

N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (PubChem CID 127046451) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
PubChem CID127046451
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC NameN-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H26ClN3O2/c1-24(2,3)27-23(30)22(15-8-10-16(25)11-9-15)28-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(28)29/h4-11,22,26H,12-14H2,1-3H3,(H,27,30)
InChIKeyNAYOZXVQLJRKTB-UHFFFAOYSA-N
XLogP4.40
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.40
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

Cipargamin
CID 44469321
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
Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one,5-chloro-6',7'-difluoro-2',3',4',9'-tetrahydro-3'-methyl-,(1'R,3'S)-
CID 46179405
N-[2-(4-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 4782931
8,10-Dichloropaullone
CID 396572
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
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
2-(5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl)-2-oxo-N,N-dipropylacetamide
CID 11373424

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (CID 127046451) is N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The InChIKey is NAYOZXVQLJRKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-24(2,3)27-23(30)22(15-8-10-16(25)11-9-15)28-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(28)29/h4-11,22,26H,12-14H2,1-3H3,(H,27,30).
What are the key properties of N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide has a molecular weight of 423.94 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-chlorophenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 127046451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).