9H-pyrimido[4,5-b]indole-2-carboxylic acid

C11H7N3O2 — CID 82394262

IUPAC9H-pyrimido[4,5-b]indole-2-carboxylic acid
SMILESO=C(O)c1ncc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C11H7N3O2/c15-11(16)10-12-5-7-6-3-1-2-4-8(6)13-9(7)14-10/h1-5H,(H,15,16)(H,12,13,14)
InChIKeyAQQDTQXWZJVYTB-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.81
Rot. Bonds1

About 9H-pyrimido[4,5-b]indole-2-carboxylic acid

9H-pyrimido[4,5-b]indole-2-carboxylic acid (PubChem CID 82394262) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 9H-pyrimido[4,5-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name9H-pyrimido[4,5-b]indole-2-carboxylic acid
PubChem CID82394262
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name9H-pyrimido[4,5-b]indole-2-carboxylic acid
SMILESO=C(O)c1ncc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C11H7N3O2/c15-11(16)10-12-5-7-6-3-1-2-4-8(6)13-9(7)14-10/h1-5H,(H,15,16)(H,12,13,14)
InChIKeyAQQDTQXWZJVYTB-UHFFFAOYSA-N
XLogP1.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9H-pyrimido[4,5-b]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9H-pyrimido[4,5-b]indole-2-carboxylic acid?
The IUPAC name of 9H-pyrimido[4,5-b]indole-2-carboxylic acid (CID 82394262) is 9H-pyrimido[4,5-b]indole-2-carboxylic acid.
What is the SMILES notation for 9H-pyrimido[4,5-b]indole-2-carboxylic acid?
The canonical SMILES for 9H-pyrimido[4,5-b]indole-2-carboxylic acid is O=C(O)c1ncc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 9H-pyrimido[4,5-b]indole-2-carboxylic acid?
The InChIKey is AQQDTQXWZJVYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c15-11(16)10-12-5-7-6-3-1-2-4-8(6)13-9(7)14-10/h1-5H,(H,15,16)(H,12,13,14).
What are the key properties of 9H-pyrimido[4,5-b]indole-2-carboxylic acid?
9H-pyrimido[4,5-b]indole-2-carboxylic acid has a molecular weight of 213.20 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-pyrimido[4,5-b]indole-2-carboxylic acid is sourced from PubChem (CID 82394262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).