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

C13H17ClN2O — CID 27562

IUPAC10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride
SMILESCOc1cccc2c1C1=C(CCNCC1)[NH2+]2.[Cl-]
InChIInChI=1S/C13H16N2O.ClH/c1-16-12-4-2-3-11-13(12)9-5-7-14-8-6-10(9)15-11;/h2-4,14-15H,5-8H2,1H3;1H
InChIKeyFBPVLQAILDCYON-UHFFFAOYSA-N
MW252.74 g/mol
LogP-2.00
Rot. Bonds1

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

10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride (PubChem CID 27562) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride.

Molecular Properties

Compound Name10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride
PubChem CID27562
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride
SMILESCOc1cccc2c1C1=C(CCNCC1)[NH2+]2.[Cl-]
InChIInChI=1S/C13H16N2O.ClH/c1-16-12-4-2-3-11-13(12)9-5-7-14-8-6-10(9)15-11;/h2-4,14-15H,5-8H2,1H3;1H
InChIKeyFBPVLQAILDCYON-UHFFFAOYSA-N
XLogP-2.00
TPSA37.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
The IUPAC name of 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride (CID 27562) is 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride.
What is the SMILES notation for 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
The canonical SMILES for 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride is COc1cccc2c1C1=C(CCNCC1)[NH2+]2.[Cl-].
What is the InChIKey of 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
The InChIKey is FBPVLQAILDCYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/c1-16-12-4-2-3-11-13(12)9-5-7-14-8-6-10(9)15-11;/h2-4,14-15H,5-8H2,1H3;1H.
What are the key properties of 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride?
10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride has a molecular weight of 252.74 g/mol, XLogP of -2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium chloride is sourced from PubChem (CID 27562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).