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

C24H26BrN3O2 — CID 127046454

IUPAC2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H26BrN3O2/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)
InChIKeyKJEMNEZGMVACKW-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.51
Rot. Bonds3

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

2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (PubChem CID 127046454) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
PubChem CID127046454
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC Name2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H26BrN3O2/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)
InChIKeyKJEMNEZGMVACKW-UHFFFAOYSA-N
XLogP4.51
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.51
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

Kenpaullone
CID 3820
2-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 369402
10-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383787
11-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 384146
2,9-Dibromopaullone
CID 395804
9-Bromo-12-methylpaullone
CID 5331111
9-Bromo-5-(methyloxycarbonylmethyl)paullone
CID 5331113
9-Bromo-2-iodo-7,12-dihydro-indolo[3,2-d][1]benzazepin-6(5H)-one
CID 6538742
N-Methyl-Nalpha-[(2-Methyl-1h-Indol-3-Yl)acetyl]-N-Phenyl-L-Phenylalaninamide
CID 49800090
2-(2-bromobenzoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 1249789
9-Bromo-12-ethylpaullone
CID 5331118
9-Bromo-5-methylpaullone
CID 5331121

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (CID 127046454) is 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is CC(C)(C)NC(=O)C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The InChIKey is KJEMNEZGMVACKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2/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 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide has a molecular weight of 468.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 127046454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).