ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate

C18H16ClNO2 — CID 11130803

IUPACethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1C
InChIInChI=1S/C18H16ClNO2/c1-3-22-18(21)17-16(12-7-5-4-6-8-12)14-11-13(19)9-10-15(14)20(17)2/h4-11H,3H2,1-2H3
InChIKeyOLNZCYBOYVBQDT-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.68
Rot. Bonds3

About ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate

ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate (PubChem CID 11130803) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate
PubChem CID11130803
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Nameethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1C
InChIInChI=1S/C18H16ClNO2/c1-3-22-18(21)17-16(12-7-5-4-6-8-12)14-11-13(19)9-10-15(14)20(17)2/h4-11H,3H2,1-2H3
InChIKeyOLNZCYBOYVBQDT-UHFFFAOYSA-N
XLogP4.68
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.68
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-methyl-3-phenylindole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate (CID 11130803) is ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1C.
What is the InChIKey of ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate?
The InChIKey is OLNZCYBOYVBQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-3-22-18(21)17-16(12-7-5-4-6-8-12)14-11-13(19)9-10-15(14)20(17)2/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate?
ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate has a molecular weight of 313.78 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate is sourced from PubChem (CID 11130803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).