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

C12H13BrN2O4S — CID 134448391

IUPACethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)c(NS(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C12H13BrN2O4S/c1-3-19-12(16)11-5-7-4-8(13)10(6-9(7)14-11)15-20(2,17)18/h4-6,14-15H,3H2,1-2H3
InChIKeyPTEADLACNMLGFP-UHFFFAOYSA-N
MW361.22 g/mol
LogP2.48
Rot. Bonds4

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

ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate (PubChem CID 134448391) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate
PubChem CID134448391
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Nameethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)c(NS(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C12H13BrN2O4S/c1-3-19-12(16)11-5-7-4-8(13)10(6-9(7)14-11)15-20(2,17)18/h4-6,14-15H,3H2,1-2H3
InChIKeyPTEADLACNMLGFP-UHFFFAOYSA-N
XLogP2.48
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate
CID 89423079
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate
CID 175498117
ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
CID 118029444
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
CID 18185333
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate (CID 134448391) is ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(Br)c(NS(C)(=O)=O)cc2[nH]1.
What is the InChIKey of ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate?
The InChIKey is PTEADLACNMLGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-3-19-12(16)11-5-7-4-8(13)10(6-9(7)14-11)15-20(2,17)18/h4-6,14-15H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate?
ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate has a molecular weight of 361.22 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate is sourced from PubChem (CID 134448391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).