methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate

C12H12BrNO3 — CID 67695947

IUPACmethyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate
SMILESCOCc1cc2[nH]cc(C(=O)OC)c2cc1Br
InChIInChI=1S/C12H12BrNO3/c1-16-6-7-3-11-8(4-10(7)13)9(5-14-11)12(15)17-2/h3-5,14H,6H2,1-2H3
InChIKeyOWFVHMSBYJDSHB-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.86
Rot. Bonds3

About methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate

methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate (PubChem CID 67695947) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate
PubChem CID67695947
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namemethyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate
SMILESCOCc1cc2[nH]cc(C(=O)OC)c2cc1Br
InChIInChI=1S/C12H12BrNO3/c1-16-6-7-3-11-8(4-10(7)13)9(5-14-11)12(15)17-2/h3-5,14H,6H2,1-2H3
InChIKeyOWFVHMSBYJDSHB-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
CID 159823279
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 3,6-dibromo-1H-indole-4-carboxylate
CID 126970229
5,6-dibromo-N-tert-butyl-1H-indole-3-carboxamide
CID 60676008
5,6-dibromo-N-(2-methylprop-2-enyl)-1H-indole-3-carboxamide
CID 114618935
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate (CID 67695947) is methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate is COCc1cc2[nH]cc(C(=O)OC)c2cc1Br.
What is the InChIKey of methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate?
The InChIKey is OWFVHMSBYJDSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-16-6-7-3-11-8(4-10(7)13)9(5-14-11)12(15)17-2/h3-5,14H,6H2,1-2H3.
What are the key properties of methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate?
methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate has a molecular weight of 298.14 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 67695947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).