3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid

C20H16N4O2 — CID 165177120

IUPAC3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCn1cc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)c2ccccc21
InChIInChI=1S/C20H16N4O2/c1-24-12-16(15-7-2-3-8-18(15)24)17-9-10-21-20(23-17)22-14-6-4-5-13(11-14)19(25)26/h2-12H,1H3,(H,25,26)(H,21,22,23)
InChIKeyFTFYOZPZJCJMHQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.08
Rot. Bonds4

About 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid

3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 165177120) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID165177120
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCn1cc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)c2ccccc21
InChIInChI=1S/C20H16N4O2/c1-24-12-16(15-7-2-3-8-18(15)24)17-9-10-21-20(23-17)22-14-6-4-5-13(11-14)19(25)26/h2-12H,1H3,(H,25,26)(H,21,22,23)
InChIKeyFTFYOZPZJCJMHQ-UHFFFAOYSA-N
XLogP4.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid (CID 165177120) is 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid is Cn1cc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)c2ccccc21.
What is the InChIKey of 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is FTFYOZPZJCJMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-24-12-16(15-7-2-3-8-18(15)24)17-9-10-21-20(23-17)22-14-6-4-5-13(11-14)19(25)26/h2-12H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 165177120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).