ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate

C17H14BrNO2 — CID 102449203

IUPACethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H14BrNO2/c1-2-21-17(20)15-13-10-12(18)8-9-14(13)19-16(15)11-6-4-3-5-7-11/h3-10,19H,2H2,1H3
InChIKeyGVRYDQRARXFDMN-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.77
Rot. Bonds3

About ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate

ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate (PubChem CID 102449203) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate
PubChem CID102449203
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Nameethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H14BrNO2/c1-2-21-17(20)15-13-10-12(18)8-9-14(13)19-16(15)11-6-4-3-5-7-11/h3-10,19H,2H2,1H3
InChIKeyGVRYDQRARXFDMN-UHFFFAOYSA-N
XLogP4.77
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.77
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-phenyl-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate (CID 102449203) is ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate?
The InChIKey is GVRYDQRARXFDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-2-21-17(20)15-13-10-12(18)8-9-14(13)19-16(15)11-6-4-3-5-7-11/h3-10,19H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate?
ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate has a molecular weight of 344.21 g/mol, XLogP of 4.77, 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-phenyl-1H-indole-3-carboxylate is sourced from PubChem (CID 102449203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).