1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride

C12H15ClN2O3 — CID 2723830

IUPAC1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride
SMILESCc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cl.O.O
InChIInChI=1S/C12H10N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-6,13-14H,1H3;1H;2*1H2
InChIKeyOITPZRQHDRVLMO-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.09
Rot. Bonds

About 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride (PubChem CID 2723830) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride.

Molecular Properties

Compound Name1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride
PubChem CID2723830
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride
SMILESCc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cl.O.O
InChIInChI=1S/C12H10N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-6,13-14H,1H3;1H;2*1H2
InChIKeyOITPZRQHDRVLMO-UHFFFAOYSA-N
XLogP1.09
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride?
The IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride (CID 2723830) is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride.
What is the SMILES notation for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride?
The canonical SMILES for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride is Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cl.O.O.
What is the InChIKey of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride?
The InChIKey is OITPZRQHDRVLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-6,13-14H,1H3;1H;2*1H2.
What are the key properties of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride?
1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride has a molecular weight of 270.72 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;dihydrate;hydrochloride is sourced from PubChem (CID 2723830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).