ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate

C14H14ClNO4 — CID 166554323

IUPACethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
SMILESCCOC(=O)n1cc(CC(=O)OC)c2ccc(Cl)cc21
InChIInChI=1S/C14H14ClNO4/c1-3-20-14(18)16-8-9(6-13(17)19-2)11-5-4-10(15)7-12(11)16/h4-5,7-8H,3,6H2,1-2H3
InChIKeyJNSVMWYQCCSYCF-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.01
Rot. Bonds3

About ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate

ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate (PubChem CID 166554323) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
PubChem CID166554323
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Nameethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
SMILESCCOC(=O)n1cc(CC(=O)OC)c2ccc(Cl)cc21
InChIInChI=1S/C14H14ClNO4/c1-3-20-14(18)16-8-9(6-13(17)19-2)11-5-4-10(15)7-12(11)16/h4-5,7-8H,3,6H2,1-2H3
InChIKeyJNSVMWYQCCSYCF-UHFFFAOYSA-N
XLogP3.01
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
CID 123437889
ethyl 2-[4-chloro-2-(methoxymethyl)phenyl]acetate
CID 156502828
methyl 2-[1-(2-aminoethyl)-5-methoxyindol-3-yl]acetate
CID 83948380
methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate
CID 101083900
diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate
CID 142646985
ethyl 2-(6-chloro-1-methylindol-3-yl)-2-hydroxyacetate
CID 11708776
2-(1-acetyl-5-chloroindol-3-yl)acetic acid
CID 175397718
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152
methyl 2-(1-hydroxyindol-3-yl)acetate
CID 15081201
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
methyl 2-[6-(2-aminoethyl)-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetate
CID 83948430

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
The IUPAC name of ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate (CID 166554323) is ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate is CCOC(=O)n1cc(CC(=O)OC)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
The InChIKey is JNSVMWYQCCSYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-3-20-14(18)16-8-9(6-13(17)19-2)11-5-4-10(15)7-12(11)16/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate has a molecular weight of 295.72 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate is sourced from PubChem (CID 166554323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).