2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid

C15H12ClN3O2 — CID 130205810

IUPAC2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid
SMILESCn1ccc2c(-c3ccnc(Cl)n3)cc(CC(=O)O)cc21
InChIInChI=1S/C15H12ClN3O2/c1-19-5-3-10-11(12-2-4-17-15(16)18-12)6-9(7-13(10)19)8-14(20)21/h2-7H,8H2,1H3,(H,20,21)
InChIKeySMASSTYFQMFOLP-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.92
Rot. Bonds3

About 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid

2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid (PubChem CID 130205810) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid
PubChem CID130205810
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid
SMILESCn1ccc2c(-c3ccnc(Cl)n3)cc(CC(=O)O)cc21
InChIInChI=1S/C15H12ClN3O2/c1-19-5-3-10-11(12-2-4-17-15(16)18-12)6-9(7-13(10)19)8-14(20)21/h2-7H,8H2,1H3,(H,20,21)
InChIKeySMASSTYFQMFOLP-UHFFFAOYSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate
CID 157341662
2-(1-methylindol-6-yl)acetic acid
CID 77230193
3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carbonitrile
CID 118903794
3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid
CID 87689952
2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid
CID 166099431
2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid
CID 87581471
2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetic acid
CID 118560478
1-methylpyrrolo[3,2-c]pyridine-4-carboxylic acid
CID 137347030
1-[2-(2-chloropyrimidin-4-yl)phenyl]ethanone
CID 24901838
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 159475890
2-chloro-4-(2,4-dichlorophenyl)pyrimidine
CID 11086481

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid (CID 130205810) is 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid is Cn1ccc2c(-c3ccnc(Cl)n3)cc(CC(=O)O)cc21.
What is the InChIKey of 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid?
The InChIKey is SMASSTYFQMFOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-19-5-3-10-11(12-2-4-17-15(16)18-12)6-9(7-13(10)19)8-14(20)21/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid?
2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid has a molecular weight of 301.73 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid is sourced from PubChem (CID 130205810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).