ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate

C12H12ClNO3 — CID 14713789

IUPACethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(OC)c2[nH]1
InChIInChI=1S/C12H12ClNO3/c1-3-17-12(15)9-6-7-4-5-8(13)11(16-2)10(7)14-9/h4-6,14H,3H2,1-2H3
InChIKeyWSJMEPQKCXSGBI-UHFFFAOYSA-N
MW253.68 g/mol
LogP3.01
Rot. Bonds3

About ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate

ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate (PubChem CID 14713789) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate
PubChem CID14713789
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Nameethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(OC)c2[nH]1
InChIInChI=1S/C12H12ClNO3/c1-3-17-12(15)9-6-7-4-5-8(13)11(16-2)10(7)14-9/h4-6,14H,3H2,1-2H3
InChIKeyWSJMEPQKCXSGBI-UHFFFAOYSA-N
XLogP3.01
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate (CID 14713789) is ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2ccc(Cl)c(OC)c2[nH]1.
What is the InChIKey of ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate?
The InChIKey is WSJMEPQKCXSGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-3-17-12(15)9-6-7-4-5-8(13)11(16-2)10(7)14-9/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate?
ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate has a molecular weight of 253.68 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 14713789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).