3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid

C16H13N3O2 — CID 167811901

IUPAC3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(-c3cnc(C4CC4)nc3)c2c1
InChIInChI=1S/C16H13N3O2/c20-16(21)10-3-4-14-12(5-10)13(8-17-14)11-6-18-15(19-7-11)9-1-2-9/h3-9,17H,1-2H2,(H,20,21)
InChIKeyCKDNLMATNRHUMJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.20
Rot. Bonds3

About 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid

3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid (PubChem CID 167811901) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid
PubChem CID167811901
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(-c3cnc(C4CC4)nc3)c2c1
InChIInChI=1S/C16H13N3O2/c20-16(21)10-3-4-14-12(5-10)13(8-17-14)11-6-18-15(19-7-11)9-1-2-9/h3-9,17H,1-2H2,(H,20,21)
InChIKeyCKDNLMATNRHUMJ-UHFFFAOYSA-N
XLogP3.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid (CID 167811901) is 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(-c3cnc(C4CC4)nc3)c2c1.
What is the InChIKey of 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid?
The InChIKey is CKDNLMATNRHUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(21)10-3-4-14-12(5-10)13(8-17-14)11-6-18-15(19-7-11)9-1-2-9/h3-9,17H,1-2H2,(H,20,21).
What are the key properties of 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid?
3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 167811901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).