2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C15H16N2O3 — CID 3089153

IUPAC2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1C
InChIInChI=1S/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)
InChIKeyOSXCHCJGSVTSSB-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.09
Rot. Bonds1

About 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3089153) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3089153
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1C
InChIInChI=1S/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)
InChIKeyOSXCHCJGSVTSSB-UHFFFAOYSA-N
XLogP2.09
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.09
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 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 3089153) is 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1C.
What is the InChIKey of 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is OSXCHCJGSVTSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3089153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).