1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

C13H10N2O2 — CID 5406157

IUPAC1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)
InChIKeyMFEZJNMQTQMDRQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.72
Rot. Bonds1

About 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 5406157) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID5406157
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)
InChIKeyMFEZJNMQTQMDRQ-UHFFFAOYSA-N
XLogP2.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
CID 98285
(3S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acid
CID 449440
Propyl beta-carboline-3-carboxylate
CID 123662
1-Methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid
CID 73530
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
5-methyl-1H-indole-2-carboxylic acid
CID 259188
2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
7-nitro-1H-indole-2-carboxylic acid
CID 81409

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 5406157) is 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1nc(C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is MFEZJNMQTQMDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17).
What are the key properties of 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 226.24 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 5406157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).