2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid

C14H10ClN3O2 — CID 87581471

IUPAC2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(-c3ccnc(Cl)n3)c12
InChIInChI=1S/C14H10ClN3O2/c15-14-16-5-4-10(18-14)9-2-1-3-11-13(9)8(7-17-11)6-12(19)20/h1-5,7,17H,6H2,(H,19,20)
InChIKeyJQBSGAVLNOYBRF-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.91
Rot. Bonds3

About 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid

2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid (PubChem CID 87581471) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid
PubChem CID87581471
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(-c3ccnc(Cl)n3)c12
InChIInChI=1S/C14H10ClN3O2/c15-14-16-5-4-10(18-14)9-2-1-3-11-13(9)8(7-17-11)6-12(19)20/h1-5,7,17H,6H2,(H,19,20)
InChIKeyJQBSGAVLNOYBRF-UHFFFAOYSA-N
XLogP2.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid (CID 87581471) is 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid is O=C(O)Cc1c[nH]c2cccc(-c3ccnc(Cl)n3)c12.
What is the InChIKey of 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid?
The InChIKey is JQBSGAVLNOYBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-14-16-5-4-10(18-14)9-2-1-3-11-13(9)8(7-17-11)6-12(19)20/h1-5,7,17H,6H2,(H,19,20).
What are the key properties of 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid?
2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid has a molecular weight of 287.71 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 87581471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).