ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate

C13H16BrNO2 — CID 145305093

IUPACethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate
SMILESCC.COC(=O)c1cc(Br)cc2[nH]c(C)cc12
InChIInChI=1S/C11H10BrNO2.C2H6/c1-6-3-8-9(11(14)15-2)4-7(12)5-10(8)13-6;1-2/h3-5,13H,1-2H3;1-2H3
InChIKeyKPDXUKZYSTWDER-UHFFFAOYSA-N
MW298.18 g/mol
LogP4.05
Rot. Bonds1

About ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate

ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate (PubChem CID 145305093) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate
PubChem CID145305093
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate
SMILESCC.COC(=O)c1cc(Br)cc2[nH]c(C)cc12
InChIInChI=1S/C11H10BrNO2.C2H6/c1-6-3-8-9(11(14)15-2)4-7(12)5-10(8)13-6;1-2/h3-5,13H,1-2H3;1-2H3
InChIKeyKPDXUKZYSTWDER-UHFFFAOYSA-N
XLogP4.05
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,6-dibromo-1H-indole-4-carboxylate
CID 126970229
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
CID 168608780
methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate
CID 167727351
methyl 6-bromo-3-formyl-1H-indole-4-carboxylate
CID 91933768
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 123135276
methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 6-bromo-3-cyano-1H-indazole-4-carboxylate
CID 24728081

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate?
The IUPAC name of ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate (CID 145305093) is ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate.
What is the SMILES notation for ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate?
The canonical SMILES for ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate is CC.COC(=O)c1cc(Br)cc2[nH]c(C)cc12.
What is the InChIKey of ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate?
The InChIKey is KPDXUKZYSTWDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2.C2H6/c1-6-3-8-9(11(14)15-2)4-7(12)5-10(8)13-6;1-2/h3-5,13H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate?
ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate is sourced from PubChem (CID 145305093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).