6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

C12H12N2O — CID 702008

IUPAC6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIInChI=1S/C12H12N2O/c1-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)
InChIKeyXVVJFCFUHVBAEC-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.76
Rot. Bonds

About 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (PubChem CID 702008) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
PubChem CID702008
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIInChI=1S/C12H12N2O/c1-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)
InChIKeyXVVJFCFUHVBAEC-UHFFFAOYSA-N
XLogP1.76
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (CID 702008) is 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is Cc1ccc2[nH]c3c(c2c1)CCNC3=O.
What is the InChIKey of 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The InChIKey is XVVJFCFUHVBAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15).
What are the key properties of 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one has a molecular weight of 200.24 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 702008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).