ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate

C13H10F6N2O6S2 — CID 18185333

IUPACethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C13H10F6N2O6S2/c1-2-27-11(22)10-6-7-5-8(3-4-9(7)20-10)21(28(23,24)12(14,15)16)29(25,26)13(17,18)19/h3-6,20H,2H2,1H3
InChIKeyNYUBXIHEZRFWKJ-UHFFFAOYSA-N
MW468.35 g/mol
LogP2.85
Rot. Bonds5

About ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate

ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate (PubChem CID 18185333) has the molecular formula C13H10F6N2O6S2 and a molecular weight of 468.35 g/mol. Its IUPAC name is ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
PubChem CID18185333
Molecular FormulaC13H10F6N2O6S2
Molecular Weight468.35 g/mol
Exact Mass467.99
IUPAC Nameethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C13H10F6N2O6S2/c1-2-27-11(22)10-6-7-5-8(3-4-9(7)20-10)21(28(23,24)12(14,15)16)29(25,26)13(17,18)19/h3-6,20H,2H2,1H3
InChIKeyNYUBXIHEZRFWKJ-UHFFFAOYSA-N
XLogP2.85
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate
CID 57262199
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
ethyl 5-[methyl(phenyl)carbamoyl]-1H-indole-2-carboxylate
CID 31853659
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
CID 68719600

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate (CID 18185333) is ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc2[nH]1.
What is the InChIKey of ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate?
The InChIKey is NYUBXIHEZRFWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2O6S2/c1-2-27-11(22)10-6-7-5-8(3-4-9(7)20-10)21(28(23,24)12(14,15)16)29(25,26)13(17,18)19/h3-6,20H,2H2,1H3.
What are the key properties of ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate?
ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate has a molecular weight of 468.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 18185333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).