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

C11H7N3O2 — CID 13321935

IUPAC5H-pyrimido[5,4-b]indole-2-carboxylic acid
SMILESO=C(O)c1ncc2[nH]c3ccccc3c2n1
InChIInChI=1S/C11H7N3O2/c15-11(16)10-12-5-8-9(14-10)6-3-1-2-4-7(6)13-8/h1-5,13H,(H,15,16)
InChIKeyDKFQHSYPNTWRPS-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.81
Rot. Bonds1

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

5H-pyrimido[5,4-b]indole-2-carboxylic acid (PubChem CID 13321935) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 5H-pyrimido[5,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name5H-pyrimido[5,4-b]indole-2-carboxylic acid
PubChem CID13321935
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name5H-pyrimido[5,4-b]indole-2-carboxylic acid
SMILESO=C(O)c1ncc2[nH]c3ccccc3c2n1
InChIInChI=1S/C11H7N3O2/c15-11(16)10-12-5-8-9(14-10)6-3-1-2-4-7(6)13-8/h1-5,13H,(H,15,16)
InChIKeyDKFQHSYPNTWRPS-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

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Related Compounds

9H-pyrimido[4,5-b]indole-2-carboxylic acid
CID 82394262
5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate
CID 70511088
9H-carbazole;carbonic acid
CID 67577328
6-(1H-indol-3-yl)-1,2,4-triazine-3-carboxylic acid
CID 82388103
9H-pyrimido[4,5-b]indole-2-carboxamide
CID 141000079
benzoic acid;9H-carbazole
CID 162147282
diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate
CID 54006151
quinazoline-2,8-dicarboxylic acid
CID 54041183
10-oxo-5H-benzo[b][1,6]naphthyridine-3-carboxylic acid
CID 20811575
5-chloro-4-phenylpyrimidine-2-carboxylic acid
CID 156842588
9H-carbazole
CID 66668984
9H-carbazole;propanoic acid
CID 68841226

Frequently Asked Questions

What is the IUPAC name of 5H-pyrimido[5,4-b]indole-2-carboxylic acid?
The IUPAC name of 5H-pyrimido[5,4-b]indole-2-carboxylic acid (CID 13321935) is 5H-pyrimido[5,4-b]indole-2-carboxylic acid.
What is the SMILES notation for 5H-pyrimido[5,4-b]indole-2-carboxylic acid?
The canonical SMILES for 5H-pyrimido[5,4-b]indole-2-carboxylic acid is O=C(O)c1ncc2[nH]c3ccccc3c2n1.
What is the InChIKey of 5H-pyrimido[5,4-b]indole-2-carboxylic acid?
The InChIKey is DKFQHSYPNTWRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c15-11(16)10-12-5-8-9(14-10)6-3-1-2-4-7(6)13-8/h1-5,13H,(H,15,16).
What are the key properties of 5H-pyrimido[5,4-b]indole-2-carboxylic acid?
5H-pyrimido[5,4-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 5H-pyrimido[5,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 13321935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).