ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate

C19H16Cl2FNO2 — CID 66917772

IUPACethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate
SMILESCCOC(=O)c1cc(F)cc2c(C)cn(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C19H16Cl2FNO2/c1-3-25-19(24)16-8-14(22)7-15-11(2)9-23(18(15)16)10-12-4-5-13(20)6-17(12)21/h4-9H,3,10H2,1-2H3
InChIKeySITZHEZDXHTUIP-UHFFFAOYSA-N
MW380.25 g/mol
LogP5.62
Rot. Bonds4

About ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate

ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate (PubChem CID 66917772) has the molecular formula C19H16Cl2FNO2 and a molecular weight of 380.25 g/mol. Its IUPAC name is ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate
PubChem CID66917772
Molecular FormulaC19H16Cl2FNO2
Molecular Weight380.25 g/mol
Exact Mass379.05
IUPAC Nameethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate
SMILESCCOC(=O)c1cc(F)cc2c(C)cn(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C19H16Cl2FNO2/c1-3-25-19(24)16-8-14(22)7-15-11(2)9-23(18(15)16)10-12-4-5-13(20)6-17(12)21/h4-9H,3,10H2,1-2H3
InChIKeySITZHEZDXHTUIP-UHFFFAOYSA-N
XLogP5.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.25
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate (CID 66917772) is ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate is CCOC(=O)c1cc(F)cc2c(C)cn(Cc3ccc(Cl)cc3Cl)c12.
What is the InChIKey of ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate?
The InChIKey is SITZHEZDXHTUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO2/c1-3-25-19(24)16-8-14(22)7-15-11(2)9-23(18(15)16)10-12-4-5-13(20)6-17(12)21/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate?
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate has a molecular weight of 380.25 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate is sourced from PubChem (CID 66917772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).