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

C18H16ClNO2 — CID 154640766

IUPACethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate
SMILESCCOC(=O)n1c(Cc2ccccc2Cl)cc2ccccc21
InChIInChI=1S/C18H16ClNO2/c1-2-22-18(21)20-15(11-13-7-3-5-9-16(13)19)12-14-8-4-6-10-17(14)20/h3-10,12H,2,11H2,1H3
InChIKeyQXGWFQIWNZZNOM-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.89
Rot. Bonds3

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

ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate (PubChem CID 154640766) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate
PubChem CID154640766
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Nameethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate
SMILESCCOC(=O)n1c(Cc2ccccc2Cl)cc2ccccc21
InChIInChI=1S/C18H16ClNO2/c1-2-22-18(21)20-15(11-13-7-3-5-9-16(13)19)12-14-8-4-6-10-17(14)20/h3-10,12H,2,11H2,1H3
InChIKeyQXGWFQIWNZZNOM-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate (CID 154640766) is ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate is CCOC(=O)n1c(Cc2ccccc2Cl)cc2ccccc21.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate?
The InChIKey is QXGWFQIWNZZNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-2-22-18(21)20-15(11-13-7-3-5-9-16(13)19)12-14-8-4-6-10-17(14)20/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate?
ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate has a molecular weight of 313.78 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)methyl]indole-1-carboxylate is sourced from PubChem (CID 154640766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).