ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate

C12H12BrNO3 — CID 14546582

IUPACethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(Br)cc2[nH]1
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10/h4-6,14H,3H2,1-2H3
InChIKeyNXCJORQJZBIJRV-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.12
Rot. Bonds3

About ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate

ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate (PubChem CID 14546582) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate
PubChem CID14546582
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(Br)cc2[nH]1
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10/h4-6,14H,3H2,1-2H3
InChIKeyNXCJORQJZBIJRV-UHFFFAOYSA-N
XLogP3.12
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate (CID 14546582) is ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OC)c(Br)cc2[nH]1.
What is the InChIKey of ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is NXCJORQJZBIJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate?
ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 298.14 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 14546582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).