9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C18H19ClN2 — CID 22720368

IUPAC9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1ccc(-c2ccc3c(c2)CC2CCNCCN32)cc1
InChIInChI=1S/C18H19ClN2/c19-16-4-1-13(2-5-16)14-3-6-18-15(11-14)12-17-7-8-20-9-10-21(17)18/h1-6,11,17,20H,7-10,12H2
InChIKeyFOQPVICTJFOEDT-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.73
Rot. Bonds1

About 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720368) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720368
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1ccc(-c2ccc3c(c2)CC2CCNCCN32)cc1
InChIInChI=1S/C18H19ClN2/c19-16-4-1-13(2-5-16)14-3-6-18-15(11-14)12-17-7-8-20-9-10-21(17)18/h1-6,11,17,20H,7-10,12H2
InChIKeyFOQPVICTJFOEDT-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720368) is 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Clc1ccc(-c2ccc3c(c2)CC2CCNCCN32)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is FOQPVICTJFOEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c19-16-4-1-13(2-5-16)14-3-6-18-15(11-14)12-17-7-8-20-9-10-21(17)18/h1-6,11,17,20H,7-10,12H2.
What are the key properties of 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 298.82 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).