3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid

C13H14N2O2 — CID 3048012

IUPAC3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid
SMILESCC1CNc2c(n(C(=O)O)c3ccccc23)C1
InChIInChI=1S/C13H14N2O2/c1-8-6-11-12(14-7-8)9-4-2-3-5-10(9)15(11)13(16)17/h2-5,8,14H,6-7H2,1H3,(H,16,17)
InChIKeyZQYQYSBFYZIGBY-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.77
Rot. Bonds

About 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid

3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid (PubChem CID 3048012) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid
PubChem CID3048012
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid
SMILESCC1CNc2c(n(C(=O)O)c3ccccc23)C1
InChIInChI=1S/C13H14N2O2/c1-8-6-11-12(14-7-8)9-4-2-3-5-10(9)15(11)13(16)17/h2-5,8,14H,6-7H2,1H3,(H,16,17)
InChIKeyZQYQYSBFYZIGBY-UHFFFAOYSA-N
XLogP2.77
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid?
The IUPAC name of 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid (CID 3048012) is 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid is CC1CNc2c(n(C(=O)O)c3ccccc23)C1.
What is the InChIKey of 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid?
The InChIKey is ZQYQYSBFYZIGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-6-11-12(14-7-8)9-4-2-3-5-10(9)15(11)13(16)17/h2-5,8,14H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid?
3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,4-tetrahydropyrido[3,2-b]indole-5-carboxylic acid is sourced from PubChem (CID 3048012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).