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

C13H15ClN2O2 — CID 5487749

IUPAC7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride
SMILESCOc1ccc2c(c1)[nH]c1c(C)nccc12.Cl.O
InChIInChI=1S/C13H12N2O.ClH.H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;/h3-7,15H,1-2H3;1H;1H2
InChIKeyUZMFFWBTNQLUFW-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.63
Rot. Bonds1

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

7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride (PubChem CID 5487749) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride.

Molecular Properties

Compound Name7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride
PubChem CID5487749
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride
SMILESCOc1ccc2c(c1)[nH]c1c(C)nccc12.Cl.O
InChIInChI=1S/C13H12N2O.ClH.H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;/h3-7,15H,1-2H3;1H;1H2
InChIKeyUZMFFWBTNQLUFW-UHFFFAOYSA-N
XLogP2.63
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride?
The IUPAC name of 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride (CID 5487749) is 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride.
What is the SMILES notation for 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride?
The canonical SMILES for 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride is COc1ccc2c(c1)[nH]c1c(C)nccc12.Cl.O.
What is the InChIKey of 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride?
The InChIKey is UZMFFWBTNQLUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.ClH.H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;/h3-7,15H,1-2H3;1H;1H2.
What are the key properties of 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride?
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrate;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.63, 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-9H-pyrido[3,4-b]indole;hydrate;hydrochloride is sourced from PubChem (CID 5487749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).