[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate

C18H13BrF2N2O5S — CID 55480664

IUPAC[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]c2ccc(Br)cc12)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H13BrF2N2O5S/c19-10-1-6-15-13(7-10)14(8-22-15)17(25)28-9-16(24)23-11-2-4-12(5-3-11)29(26,27)18(20)21/h1-8,18,22H,9H2,(H,23,24)
InChIKeyTVSHRTCYMDWRQE-UHFFFAOYSA-N
MW487.28 g/mol
LogP3.72
Rot. Bonds6

About [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate (PubChem CID 55480664) has the molecular formula C18H13BrF2N2O5S and a molecular weight of 487.28 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
PubChem CID55480664
Molecular FormulaC18H13BrF2N2O5S
Molecular Weight487.28 g/mol
Exact Mass485.97
IUPAC Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]c2ccc(Br)cc12)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H13BrF2N2O5S/c19-10-1-6-15-13(7-10)14(8-22-15)17(25)28-9-16(24)23-11-2-4-12(5-3-11)29(26,27)18(20)21/h1-8,18,22H,9H2,(H,23,24)
InChIKeyTVSHRTCYMDWRQE-UHFFFAOYSA-N
XLogP3.72
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate (CID 55480664) is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate is O=C(COC(=O)c1c[nH]c2ccc(Br)cc12)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
The InChIKey is TVSHRTCYMDWRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N2O5S/c19-10-1-6-15-13(7-10)14(8-22-15)17(25)28-9-16(24)23-11-2-4-12(5-3-11)29(26,27)18(20)21/h1-8,18,22H,9H2,(H,23,24).
What are the key properties of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate has a molecular weight of 487.28 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate is sourced from PubChem (CID 55480664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).