7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C19H14ClN3O — CID 90036088

IUPAC7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C19H14ClN3O/c20-15-4-2-13(3-5-15)16-9-12(11-21)8-14-10-17-19(24)22-6-1-7-23(17)18(14)16/h2-5,8-10H,1,6-7H2,(H,22,24)
InChIKeyWCKDLQBDHIDDPI-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.97
Rot. Bonds1

About 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90036088) has the molecular formula C19H14ClN3O and a molecular weight of 335.79 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90036088
Molecular FormulaC19H14ClN3O
Molecular Weight335.79 g/mol
Exact Mass335.08
IUPAC Name7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C19H14ClN3O/c20-15-4-2-13(3-5-15)16-9-12(11-21)8-14-10-17-19(24)22-6-1-7-23(17)18(14)16/h2-5,8-10H,1,6-7H2,(H,22,24)
InChIKeyWCKDLQBDHIDDPI-UHFFFAOYSA-N
XLogP3.97
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90036088) is 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2ccc(Cl)cc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is WCKDLQBDHIDDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O/c20-15-4-2-13(3-5-15)16-9-12(11-21)8-14-10-17-19(24)22-6-1-7-23(17)18(14)16/h2-5,8-10H,1,6-7H2,(H,22,24).
What are the key properties of 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 335.79 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90036088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).