7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride

C13H19ClN2O3 — CID 2723643

IUPAC7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride
SMILESCOc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIInChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2
InChIKeyLCEKUHFBUFUSSY-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.31
Rot. Bonds1

About 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride

7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride (PubChem CID 2723643) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride.

Molecular Properties

Compound Name7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride
PubChem CID2723643
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride
SMILESCOc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIInChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2
InChIKeyLCEKUHFBUFUSSY-UHFFFAOYSA-N
XLogP1.31
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 1832
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Arvelexin
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Mepindolol
CID 71698
Harmine Hydrochloride
CID 5359389
Mahanimbine
CID 167963
Harmalol
CID 3565

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride?
The IUPAC name of 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride (CID 2723643) is 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride.
What is the SMILES notation for 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride?
The canonical SMILES for 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride is COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O.
What is the InChIKey of 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride?
The InChIKey is LCEKUHFBUFUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2.
What are the key properties of 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride?
7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride is sourced from PubChem (CID 2723643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).