7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C41H36N6O4 — CID 161318290

IUPAC7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C21H19N3O2.C20H17N3O2/c1-13-17-10-14(12-22)11-18(15-4-6-16(26-2)7-5-15)20(17)24-9-3-8-23-21(25)19(13)24;21-11-14-8-16-10-18-20(25)22-6-1-7-23(18)19(16)17(9-14)15-4-2-13(12-24)3-5-15/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,25);2-5,8-10,24H,1,6-7,12H2,(H,22,25)
InChIKeyVJUHKODLYQXROT-UHFFFAOYSA-N
MW676.78 g/mol
LogP6.44
Rot. Bonds4

About 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 161318290) has the molecular formula C41H36N6O4 and a molecular weight of 676.78 g/mol. Its IUPAC name is 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID161318290
Molecular FormulaC41H36N6O4
Molecular Weight676.78 g/mol
Exact Mass676.28
IUPAC Name7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C21H19N3O2.C20H17N3O2/c1-13-17-10-14(12-22)11-18(15-4-6-16(26-2)7-5-15)20(17)24-9-3-8-23-21(25)19(13)24;21-11-14-8-16-10-18-20(25)22-6-1-7-23(18)19(16)17(9-14)15-4-2-13(12-24)3-5-15/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,25);2-5,8-10,24H,1,6-7,12H2,(H,22,25)
InChIKeyVJUHKODLYQXROT-UHFFFAOYSA-N
XLogP6.44
TPSA145.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile with MolForge

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Related Compounds

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
CID 24890180
9-Fluoro-7-(4-methoxy-phenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73334818
1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide
CID 54585027
9,10-Difluoro-7-(4-methoxy-phenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73334922
8,9-Difluoro-7-(4-methoxy-phenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73335014
1-Oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 73335513
11-Methyl-1-oxo-7-[4-(trifluoromethoxy)-phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 118341175
N-tert-butyl-5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-1-[2-(tert-butylamino)-2-oxoethyl]indole-2-carboxamide;N-tert-butyl-2-[1-[2-(tert-butylamino)-2-oxoethyl]-3-cyano-2-[4-(trifluoromethoxy)phenyl]indol-5-yl]-2-methylpropanamide
CID 145507199
7-(4-Methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 159557585
7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 161436853
11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-6-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 161663821
5-cyano-1-methyl-7-[4-(trifluoromethoxy)phenyl]indole-2-carboxamide;5-fluoro-3-methyl-7-(4-methylphenyl)-1H-indole-2-carboxamide;5-fluoro-3-methyl-7-(2,3,4-trifluorophenyl)-1H-indole-2-carboxamide
CID 161826490

Frequently Asked Questions

What is the IUPAC name of 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 161318290) is 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is COc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is VJUHKODLYQXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C20H17N3O2/c1-13-17-10-14(12-22)11-18(15-4-6-16(26-2)7-5-15)20(17)24-9-3-8-23-21(25)19(13)24;21-11-14-8-16-10-18-20(25)22-6-1-7-23(18)19(16)17(9-14)15-4-2-13(12-24)3-5-15/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,25);2-5,8-10,24H,1,6-7,12H2,(H,22,25).
What are the key properties of 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 676.78 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(hydroxymethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-methoxyphenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 161318290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).