ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate

C18H16ClNO2 — CID 10519288

IUPACethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2/c1-2-22-18(21)17-11-14-5-3-4-6-16(14)20(17)12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3
InChIKeySNFBFLWZUXLNOB-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.52
Rot. Bonds4

About ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate (PubChem CID 10519288) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate
PubChem CID10519288
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2/c1-2-22-18(21)17-11-14-5-3-4-6-16(14)20(17)12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3
InChIKeySNFBFLWZUXLNOB-UHFFFAOYSA-N
XLogP4.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Indocate
CID 65776
Amindocate
CID 178144
Ethyl 5-chloroindole-2-carboxylate
CID 78518
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 446979
LM-1685
CID 10068193
ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
Ethyl 6-chloroindole-2-carboxylate
CID 7015027
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
methyl 1-methyl-1H-indole-2-carboxylate
CID 258548
methyl 6-chloro-1H-indole-2-carboxylate
CID 4715032
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
Methyl 1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 155537892

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate (CID 10519288) is ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate?
The InChIKey is SNFBFLWZUXLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-2-22-18(21)17-11-14-5-3-4-6-16(14)20(17)12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate has a molecular weight of 313.78 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 10519288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).