ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate

C17H13BrFNO2 — CID 59233823

IUPACethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H13BrFNO2/c1-2-22-17(21)15-13-9-11(18)5-8-14(13)20-16(15)10-3-6-12(19)7-4-10/h3-9,20H,2H2,1H3
InChIKeyLDRIVRPTLKBYQS-UHFFFAOYSA-N
MW362.20 g/mol
LogP4.91
Rot. Bonds3

About ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate

ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate (PubChem CID 59233823) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate
PubChem CID59233823
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Nameethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H13BrFNO2/c1-2-22-17(21)15-13-9-11(18)5-8-14(13)20-16(15)10-3-6-12(19)7-4-10/h3-9,20H,2H2,1H3
InChIKeyLDRIVRPTLKBYQS-UHFFFAOYSA-N
XLogP4.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate (CID 59233823) is ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate?
The InChIKey is LDRIVRPTLKBYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-2-22-17(21)15-13-9-11(18)5-8-14(13)20-16(15)10-3-6-12(19)7-4-10/h3-9,20H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate?
ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate has a molecular weight of 362.20 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 59233823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).