ethyl 5-chloro-1-methylindole-2-carboxylate

C12H12ClNO2 — CID 3911003

IUPACethyl 5-chloro-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2n1C
InChIInChI=1S/C12H12ClNO2/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-7H,3H2,1-2H3
InChIKeyGECRCAVZSPCTDM-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.01
Rot. Bonds2

About ethyl 5-chloro-1-methylindole-2-carboxylate

ethyl 5-chloro-1-methylindole-2-carboxylate (PubChem CID 3911003) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is ethyl 5-chloro-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-methylindole-2-carboxylate
PubChem CID3911003
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Nameethyl 5-chloro-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2n1C
InChIInChI=1S/C12H12ClNO2/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-7H,3H2,1-2H3
InChIKeyGECRCAVZSPCTDM-UHFFFAOYSA-N
XLogP3.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-1-methylindole-2-carboxylate (CID 3911003) is ethyl 5-chloro-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-methylindole-2-carboxylate is CCOC(=O)c1cc2cc(Cl)ccc2n1C.
What is the InChIKey of ethyl 5-chloro-1-methylindole-2-carboxylate?
The InChIKey is GECRCAVZSPCTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-1-methylindole-2-carboxylate?
ethyl 5-chloro-1-methylindole-2-carboxylate has a molecular weight of 237.69 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-methylindole-2-carboxylate is sourced from PubChem (CID 3911003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).