7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C18H17Cl3N2 — CID 22720500

IUPAC7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1cc(Cl)c(-c2cccc3c2N2CCNCCC2C3)c(Cl)c1
InChIInChI=1S/C18H17Cl3N2/c19-12-9-15(20)17(16(21)10-12)14-3-1-2-11-8-13-4-5-22-6-7-23(13)18(11)14/h1-3,9-10,13,22H,4-8H2
InChIKeyISPJMYOVAMTHRG-UHFFFAOYSA-N
MW367.71 g/mol
LogP5.04
Rot. Bonds1

About 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720500) has the molecular formula C18H17Cl3N2 and a molecular weight of 367.71 g/mol. Its IUPAC name is 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720500
Molecular FormulaC18H17Cl3N2
Molecular Weight367.71 g/mol
Exact Mass366.05
IUPAC Name7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1cc(Cl)c(-c2cccc3c2N2CCNCCC2C3)c(Cl)c1
InChIInChI=1S/C18H17Cl3N2/c19-12-9-15(20)17(16(21)10-12)14-3-1-2-11-8-13-4-5-22-6-7-23(13)18(11)14/h1-3,9-10,13,22H,4-8H2
InChIKeyISPJMYOVAMTHRG-UHFFFAOYSA-N
XLogP5.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720500) is 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Clc1cc(Cl)c(-c2cccc3c2N2CCNCCC2C3)c(Cl)c1.
What is the InChIKey of 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is ISPJMYOVAMTHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2/c19-12-9-15(20)17(16(21)10-12)14-3-1-2-11-8-13-4-5-22-6-7-23(13)18(11)14/h1-3,9-10,13,22H,4-8H2.
What are the key properties of 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 367.71 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).