methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate

C12H12BrNO4 — CID 135358052

IUPACmethyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate
SMILESCOCOc1cc(Br)c2cc(C(=O)OC)[nH]c2c1
InChIInChI=1S/C12H12BrNO4/c1-16-6-18-7-3-9(13)8-5-11(12(15)17-2)14-10(8)4-7/h3-5,14H,6H2,1-2H3
InChIKeyJDVGWRPEGBOIAT-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.70
Rot. Bonds4

About methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate

methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate (PubChem CID 135358052) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate
PubChem CID135358052
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Namemethyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate
SMILESCOCOc1cc(Br)c2cc(C(=O)OC)[nH]c2c1
InChIInChI=1S/C12H12BrNO4/c1-16-6-18-7-3-9(13)8-5-11(12(15)17-2)14-10(8)4-7/h3-5,14H,6H2,1-2H3
InChIKeyJDVGWRPEGBOIAT-UHFFFAOYSA-N
XLogP2.70
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1H-indole-2-carboxylic acid
CID 410327
methyl 6-bromo-1H-indole-2-carboxylate
CID 754141
6-methoxy-3-methyl-1H-indole-2-carboxylic acid
CID 53418085
Methyl-6-methoxy-2-indolecarboxylate
CID 688173
methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate
CID 155552412
3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid
CID 15747651
methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate
CID 68733224
methyl 4-methoxy-1H-indole-2-carboxylate
CID 688172
methyl 5,6-dimethoxy-1H-indole-2-carboxylate
CID 4777760
6-ethoxy-1H-indole-2-carboxylic acid
CID 4595386
methyl 6-hydroxy-1H-indole-2-carboxylate
CID 10535709
methyl 3-(4-fluorophenyl)-6-methoxy-1H-indole-2-carboxylate
CID 155526649

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate (CID 135358052) is methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate is COCOc1cc(Br)c2cc(C(=O)OC)[nH]c2c1.
What is the InChIKey of methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate?
The InChIKey is JDVGWRPEGBOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-16-6-18-7-3-9(13)8-5-11(12(15)17-2)14-10(8)4-7/h3-5,14H,6H2,1-2H3.
What are the key properties of methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate?
methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 135358052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).