ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate

C18H15ClFNO2 — CID 58307072

IUPACethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate
SMILESCCOC(=O)c1c(F)ccc2ccn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C18H15ClFNO2/c1-2-23-18(22)16-15(20)8-5-13-9-10-21(17(13)16)11-12-3-6-14(19)7-4-12/h3-10H,2,11H2,1H3
InChIKeyCENRJAWRWLKDKK-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.66
Rot. Bonds4

About ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate (PubChem CID 58307072) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate
PubChem CID58307072
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate
SMILESCCOC(=O)c1c(F)ccc2ccn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C18H15ClFNO2/c1-2-23-18(22)16-15(20)8-5-13-9-10-21(17(13)16)11-12-3-6-14(19)7-4-12/h3-10H,2,11H2,1H3
InChIKeyCENRJAWRWLKDKK-UHFFFAOYSA-N
XLogP4.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate (CID 58307072) is ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate is CCOC(=O)c1c(F)ccc2ccn(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate?
The InChIKey is CENRJAWRWLKDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-2-23-18(22)16-15(20)8-5-13-9-10-21(17(13)16)11-12-3-6-14(19)7-4-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate has a molecular weight of 331.77 g/mol, XLogP of 4.66, 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]-6-fluoroindole-7-carboxylate is sourced from PubChem (CID 58307072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).