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

C26H31N7O — CID 72696443

IUPAC3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)cc1
InChIInChI=1S/C26H31N7O/c1-26(2,3)33-25(28-29-30-33)24(17-10-12-18(13-11-17)31(4)5)32-15-14-20-19-8-6-7-9-21(19)27-22(20)16-23(32)34/h6-13,24,27H,14-16H2,1-5H3
InChIKeyWFAHHYDOXBTPDK-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.69
Rot. Bonds4

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

3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (PubChem CID 72696443) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
PubChem CID72696443
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)cc1
InChIInChI=1S/C26H31N7O/c1-26(2,3)33-25(28-29-30-33)24(17-10-12-18(13-11-17)31(4)5)32-15-14-20-19-8-6-7-9-21(19)27-22(20)16-23(32)34/h6-13,24,27H,14-16H2,1-5H3
InChIKeyWFAHHYDOXBTPDK-UHFFFAOYSA-N
XLogP3.69
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

6-(2-methyl-2H-tetrazol-5-yl)-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)quinolin-2(1H)-one
CID 135908184
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CID 16187825
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 4101282
1-(6-methyl-2-pyridinyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190056
2-(2-(1H-indol-3-yl)ethyl)-3-(1-(tert-butyl)-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301699
N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 70731563
N-(2-(1H-indol-3-yl)ethyl)-1-(1H-tetrazol-1-yl)cyclohexanecarboxamide
CID 49654630
5-(1-benzyltetrazol-5-yl)-1-[2-(1H-indol-3-yl)ethyl]-5-methylpyrrolidin-2-one
CID 53300793
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-[(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)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696444

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (CID 72696443) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)cc1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The InChIKey is WFAHHYDOXBTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-26(2,3)33-25(28-29-30-33)24(17-10-12-18(13-11-17)31(4)5)32-15-14-20-19-8-6-7-9-21(19)27-22(20)16-23(32)34/h6-13,24,27H,14-16H2,1-5H3.
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is sourced from PubChem (CID 72696443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).