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

C12H17ClN2O3 — CID 135403649

IUPAC1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride
SMILESCC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O
InChIInChI=1S/C12H12N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-3,6,14-15H,4-5H2,1H3;1H;2*1H2
InChIKeyOYKGNQNESCZSHQ-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.01
Rot. Bonds

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

1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride (PubChem CID 135403649) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride.

Molecular Properties

Compound Name1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride
PubChem CID135403649
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride
SMILESCC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O
InChIInChI=1S/C12H12N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-3,6,14-15H,4-5H2,1H3;1H;2*1H2
InChIKeyOYKGNQNESCZSHQ-UHFFFAOYSA-N
XLogP1.01
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride?
The IUPAC name of 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride (CID 135403649) is 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride.
What is the SMILES notation for 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride?
The canonical SMILES for 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride is CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O.
What is the InChIKey of 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride?
The InChIKey is OYKGNQNESCZSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-3,6,14-15H,4-5H2,1H3;1H;2*1H2.
What are the key properties of 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride?
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol;dihydrate;hydrochloride is sourced from PubChem (CID 135403649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).