ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate

C18H15ClFNO2 — CID 22934704

IUPACethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1c(F)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H15ClFNO2/c1-2-23-18(22)17-16(20)14-10-13(19)8-9-15(14)21(17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyCEKWEVDUYPRUOP-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.66
Rot. Bonds4

About ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate

ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate (PubChem CID 22934704) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate
PubChem CID22934704
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Nameethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1c(F)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H15ClFNO2/c1-2-23-18(22)17-16(20)14-10-13(19)8-9-15(14)21(17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyCEKWEVDUYPRUOP-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-benzyl-5-chloro-3-fluoroindole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate (CID 22934704) is ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate is CCOC(=O)c1c(F)c2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate?
The InChIKey is CEKWEVDUYPRUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-2-23-18(22)17-16(20)14-10-13(19)8-9-15(14)21(17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate?
ethyl 1-benzyl-5-chloro-3-fluoroindole-2-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-benzyl-5-chloro-3-fluoroindole-2-carboxylate is sourced from PubChem (CID 22934704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).