methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate

C17H16ClN3O2 — CID 118618199

IUPACmethyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate
SMILESCCc1cnc(Cl)nc1-c1cn(CC(=O)OC)c2ccccc12
InChIInChI=1S/C17H16ClN3O2/c1-3-11-8-19-17(18)20-16(11)13-9-21(10-15(22)23-2)14-7-5-4-6-12(13)14/h4-9H,3,10H2,1-2H3
InChIKeyTWUQIBDQRJYUCI-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate

methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate (PubChem CID 118618199) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate
PubChem CID118618199
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate
SMILESCCc1cnc(Cl)nc1-c1cn(CC(=O)OC)c2ccccc12
InChIInChI=1S/C17H16ClN3O2/c1-3-11-8-19-17(18)20-16(11)13-9-21(10-15(22)23-2)14-7-5-4-6-12(13)14/h4-9H,3,10H2,1-2H3
InChIKeyTWUQIBDQRJYUCI-UHFFFAOYSA-N
XLogP3.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-chloroindol-1-yl)acetate
CID 62805557
methyl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607795
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid
CID 175157801
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
methyl 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetate
CID 2973654
2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
CID 130208307
methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
CID 155388733
methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 162188025
methyl 2-[3-[2-(diethylamino)-2-oxoacetyl]indol-1-yl]acetate
CID 21380679
2-methoxy-N-[[2-methyl-4-(1-methylindol-3-yl)pyrimidin-5-yl]methyl]acetamide
CID 92565431
methyl 2-[3-[5-(piperidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]indol-1-yl]acetate
CID 46257811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate (CID 118618199) is methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate is CCc1cnc(Cl)nc1-c1cn(CC(=O)OC)c2ccccc12.
What is the InChIKey of methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate?
The InChIKey is TWUQIBDQRJYUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-3-11-8-19-17(18)20-16(11)13-9-21(10-15(22)23-2)14-7-5-4-6-12(13)14/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate?
methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate has a molecular weight of 329.79 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate is sourced from PubChem (CID 118618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).