3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

C28H25ClN6O — CID 72696314

IUPAC3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C28H25ClN6O/c1-17-6-5-7-18(2)26(17)35-28(31-32-33-35)27(19-10-12-20(29)13-11-19)34-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(34)36/h3-13,27,30H,14-16H2,1-2H3
InChIKeyUQDQCTIWJVHADE-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.13
Rot. Bonds4

About 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (PubChem CID 72696314) has the molecular formula C28H25ClN6O and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
PubChem CID72696314
Molecular FormulaC28H25ClN6O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC Name3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C28H25ClN6O/c1-17-6-5-7-18(2)26(17)35-28(31-32-33-35)27(19-10-12-20(29)13-11-19)34-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(34)36/h3-13,27,30H,14-16H2,1-2H3
InChIKeyUQDQCTIWJVHADE-UHFFFAOYSA-N
XLogP5.13
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.13
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

4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 4249305
2-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 4300292
3-[(4-Chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696313
3-[(4-Bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696315
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-chlorophenyl)-N-(2,6-dimethylphenyl)-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
CID 127046453
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
N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1H-indole-2-carboxamide
CID 9847395
N-{(2,4-dichlorophenyl)[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]methyl}-2-(2-methyl-1H-indol-3-yl)ethanamine
CID 3619793

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The IUPAC name of 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (CID 72696314) is 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is Cc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The InChIKey is UQDQCTIWJVHADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O/c1-17-6-5-7-18(2)26(17)35-28(31-32-33-35)27(19-10-12-20(29)13-11-19)34-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(34)36/h3-13,27,30H,14-16H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one has a molecular weight of 497.00 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is sourced from PubChem (CID 72696314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).