3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

C24H25BrN6O — CID 72696315

IUPAC3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCC(C)(C)n1nnnc1C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H25BrN6O/c1-24(2,3)31-23(27-28-29-31)22(15-8-10-16(25)11-9-15)30-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(30)32/h4-11,22,26H,12-14H2,1-3H3
InChIKeyWOQBVIPHRNHEPD-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.39
Rot. Bonds3

About 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (PubChem CID 72696315) has the molecular formula C24H25BrN6O and a molecular weight of 493.41 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
PubChem CID72696315
Molecular FormulaC24H25BrN6O
Molecular Weight493.41 g/mol
Exact Mass492.13
IUPAC Name3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCC(C)(C)n1nnnc1C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H25BrN6O/c1-24(2,3)31-23(27-28-29-31)22(15-8-10-16(25)11-9-15)30-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(30)32/h4-11,22,26H,12-14H2,1-3H3
InChIKeyWOQBVIPHRNHEPD-UHFFFAOYSA-N
XLogP4.39
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-((R)-1-(4-(4-bromobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16203918
2-[(4-Bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145993441
3-[(4-Chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696313
3-[(4-Chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696314
3-[(1-Tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696443
3-[(1-Tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696444
3-[Cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696445
3-[(1-Tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72698133
2-(4-bromophenyl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
CID 127046454
N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 70706324
2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
CID 26361790
2-(4-fluorophenyl)-N-{2-[7-(1H-indol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
CID 28313194

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The IUPAC name of 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (CID 72696315) is 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is CC(C)(C)n1nnnc1C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The InChIKey is WOQBVIPHRNHEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O/c1-24(2,3)31-23(27-28-29-31)22(15-8-10-16(25)11-9-15)30-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(30)32/h4-11,22,26H,12-14H2,1-3H3.
What are the key properties of 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one has a molecular weight of 493.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is sourced from PubChem (CID 72696315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).