8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C12H15ClN2 — CID 166935669

IUPAC8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1ccc2c(c1)N1CCNCCC1C2
InChIInChI=1S/C12H15ClN2/c13-10-2-1-9-7-11-3-4-14-5-6-15(11)12(9)8-10/h1-2,8,11,14H,3-7H2
InChIKeyBPGBQDCTCCZXFD-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.06
Rot. Bonds

About 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 166935669) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID166935669
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1ccc2c(c1)N1CCNCCC1C2
InChIInChI=1S/C12H15ClN2/c13-10-2-1-9-7-11-3-4-14-5-6-15(11)12(9)8-10/h1-2,8,11,14H,3-7H2
InChIKeyBPGBQDCTCCZXFD-UHFFFAOYSA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 166935669) is 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Clc1ccc2c(c1)N1CCNCCC1C2.
What is the InChIKey of 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is BPGBQDCTCCZXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c13-10-2-1-9-7-11-3-4-14-5-6-15(11)12(9)8-10/h1-2,8,11,14H,3-7H2.
What are the key properties of 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 222.72 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 166935669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).