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

C18H19ClN2 — CID 22720399

IUPAC7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C18H19ClN2/c19-17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-20-10-11-21(14)18(13)16/h1-7,14,20H,8-12H2
InChIKeyNGXRAELNXZLHSX-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.73
Rot. Bonds1

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

7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720399) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720399
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C18H19ClN2/c19-17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-20-10-11-21(14)18(13)16/h1-7,14,20H,8-12H2
InChIKeyNGXRAELNXZLHSX-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

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

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Related Compounds

(4R,10aR)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 29943048
5-Chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055338
(4R,10aS)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 9899500
7-o-Tolyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720253
7-(2-Trifluoromethyl-phenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720609
3-Methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055192
3,3-Dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055199
5-Chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055202
3,3-Diethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055234
5-Chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055289
5-Benzyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055296
3,3,12-Trimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055305

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720399) is 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Clc1ccccc1-c1cccc2c1N1CCNCCC1C2.
What is the InChIKey of 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is NGXRAELNXZLHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c19-17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-20-10-11-21(14)18(13)16/h1-7,14,20H,8-12H2.
What are the key properties of 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-(2-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 7-(2-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).