10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride

C14H19ClN2O — CID 27560

IUPAC10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride
SMILESCOc1cccc2c1C1=C(CCNCC1)[NH+]2C.[Cl-]
InChIInChI=1S/C14H18N2O.ClH/c1-16-11-7-9-15-8-6-10(11)14-12(16)4-3-5-13(14)17-2;/h3-5,15H,6-9H2,1-2H3;1H
InChIKeyJXLOGCMUMUYIJX-UHFFFAOYSA-N
MW266.77 g/mol
LogP-2.05
Rot. Bonds1

About 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride

10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride (PubChem CID 27560) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride.

Molecular Properties

Compound Name10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride
PubChem CID27560
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride
SMILESCOc1cccc2c1C1=C(CCNCC1)[NH+]2C.[Cl-]
InChIInChI=1S/C14H18N2O.ClH/c1-16-11-7-9-15-8-6-10(11)14-12(16)4-3-5-13(14)17-2;/h3-5,15H,6-9H2,1-2H3;1H
InChIKeyJXLOGCMUMUYIJX-UHFFFAOYSA-N
XLogP-2.05
TPSA25.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
The IUPAC name of 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride (CID 27560) is 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride.
What is the SMILES notation for 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
The canonical SMILES for 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride is COc1cccc2c1C1=C(CCNCC1)[NH+]2C.[Cl-].
What is the InChIKey of 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
The InChIKey is JXLOGCMUMUYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O.ClH/c1-16-11-7-9-15-8-6-10(11)14-12(16)4-3-5-13(14)17-2;/h3-5,15H,6-9H2,1-2H3;1H.
What are the key properties of 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride has a molecular weight of 266.77 g/mol, XLogP of -2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride is sourced from PubChem (CID 27560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).