ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C18H18ClNO3 — CID 3548217

IUPACethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C18H18ClNO3/c1-3-23-18(22)17-10(2)16-14(20-17)8-11(9-15(16)21)12-6-4-5-7-13(12)19/h4-7,11,20H,3,8-9H2,1-2H3
InChIKeyCTDJJVSXAQPXCB-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.07
Rot. Bonds3

About ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 3548217) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID3548217
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Nameethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C18H18ClNO3/c1-3-23-18(22)17-10(2)16-14(20-17)8-11(9-15(16)21)12-6-4-5-7-13(12)19/h4-7,11,20H,3,8-9H2,1-2H3
InChIKeyCTDJJVSXAQPXCB-UHFFFAOYSA-N
XLogP4.07
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 3548217) is ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1Cl)C2.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is CTDJJVSXAQPXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-3-23-18(22)17-10(2)16-14(20-17)8-11(9-15(16)21)12-6-4-5-7-13(12)19/h4-7,11,20H,3,8-9H2,1-2H3.
What are the key properties of ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 3548217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).