methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate

C12H12BrNO4 — CID 7144594

IUPACmethyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(OC)c(OC)c2[nH]1
InChIInChI=1S/C12H12BrNO4/c1-16-9-5-7(13)6-4-8(12(15)18-3)14-10(6)11(9)17-2/h4-5,14H,1-3H3
InChIKeyDKGRTAFJEJRVEA-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.73
Rot. Bonds3

About methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate

methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 7144594) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID7144594
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Namemethyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(OC)c(OC)c2[nH]1
InChIInChI=1S/C12H12BrNO4/c1-16-9-5-7(13)6-4-8(12(15)18-3)14-10(6)11(9)17-2/h4-5,14H,1-3H3
InChIKeyDKGRTAFJEJRVEA-UHFFFAOYSA-N
XLogP2.73
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-bromo-4-methoxy-1H-indole-2-carboxylate
CID 7141912
dimethyl 7-methoxy-4-methyl-1H-indole-2,5-dicarboxylate
CID 10660138
methyl 4-[(4,6-dimethoxy-2-methoxycarbonyl-1H-indol-7-yl)methyl]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 122232254
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
4,6,7-trimethoxy-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 39904436
methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 135358052
methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
methyl 6,8-dimethoxy-4-oxo-1H-quinoline-2-carboxylate
CID 53419693
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
methyl 8-bromo-6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 46738864
sodium;methanolate;methyl 6-fluoro-4-methoxy-1H-indole-2-carboxylate
CID 67227531
methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
CID 134854549

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate (CID 7144594) is methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(Br)cc(OC)c(OC)c2[nH]1.
What is the InChIKey of methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is DKGRTAFJEJRVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-16-9-5-7(13)6-4-8(12(15)18-3)14-10(6)11(9)17-2/h4-5,14H,1-3H3.
What are the key properties of methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate?
methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 7144594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).