ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate

C15H16BrNO3 — CID 89423079

IUPACethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate
SMILESC=C(C)COc1cc2[nH]c(C(=O)OCC)cc2cc1Br
InChIInChI=1S/C15H16BrNO3/c1-4-19-15(18)13-6-10-5-11(16)14(7-12(10)17-13)20-8-9(2)3/h5-7,17H,2,4,8H2,1,3H3
InChIKeyFAGRCIVHEWAEOZ-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.06
Rot. Bonds5

About ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate

ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate (PubChem CID 89423079) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate
PubChem CID89423079
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Nameethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate
SMILESC=C(C)COc1cc2[nH]c(C(=O)OCC)cc2cc1Br
InChIInChI=1S/C15H16BrNO3/c1-4-19-15(18)13-6-10-5-11(16)14(7-12(10)17-13)20-8-9(2)3/h5-7,17H,2,4,8H2,1,3H3
InChIKeyFAGRCIVHEWAEOZ-UHFFFAOYSA-N
XLogP4.06
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135394278
ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate
CID 134448391
ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
CID 118029444
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one
CID 146577680
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate
CID 175498117
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(4-cyanophenyl)methoxy]-6-methoxy-1H-indole-2-carboxylate
CID 18185208

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate (CID 89423079) is ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate is C=C(C)COc1cc2[nH]c(C(=O)OCC)cc2cc1Br.
What is the InChIKey of ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate?
The InChIKey is FAGRCIVHEWAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-4-19-15(18)13-6-10-5-11(16)14(7-12(10)17-13)20-8-9(2)3/h5-7,17H,2,4,8H2,1,3H3.
What are the key properties of ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate?
ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 89423079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).