ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate

C13H14BrNO3 — CID 142441387

IUPACethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OC)ccc(Br)c2n1C
InChIInChI=1S/C13H14BrNO3/c1-4-18-13(16)10-7-8-11(17-3)6-5-9(14)12(8)15(10)2/h5-7H,4H2,1-3H3
InChIKeyKPDWOAFHSKNZKO-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.13
Rot. Bonds3

About ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate

ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate (PubChem CID 142441387) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate
PubChem CID142441387
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nameethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OC)ccc(Br)c2n1C
InChIInChI=1S/C13H14BrNO3/c1-4-18-13(16)10-7-8-11(17-3)6-5-9(14)12(8)15(10)2/h5-7H,4H2,1-3H3
InChIKeyKPDWOAFHSKNZKO-UHFFFAOYSA-N
XLogP3.13
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-methoxy-1,4-dimethylindole-2-carboxylate
CID 132843169
4,7-dimethoxy-1-methylindole-2-carboxylate
CID 6953965
ethyl 1,4-dimethyl-7-(pyridin-2-ylmethoxy)indole-2-carboxylate
CID 21194412
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
7-methoxy-1,4-dimethylindole-2-carboxylic acid
CID 83486446
1-(7-methoxy-1,4-dimethylindol-2-yl)ethanone
CID 82372628
methyl 4-[2-(aminomethyl)pentoxy]-7-methoxy-1-methylindole-2-carboxylate
CID 141320002
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 1,8-dimethyl-4-oxo-5H-pyrrolo[3,2-c]quinoline-2-carboxylate
CID 4054772
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
ethyl 6,7-dichloro-1-methylindole-2-carboxylate
CID 56945983
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate (CID 142441387) is ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate is CCOC(=O)c1cc2c(OC)ccc(Br)c2n1C.
What is the InChIKey of ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate?
The InChIKey is KPDWOAFHSKNZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-4-18-13(16)10-7-8-11(17-3)6-5-9(14)12(8)15(10)2/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate?
ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-4-methoxy-1-methylindole-2-carboxylate is sourced from PubChem (CID 142441387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).