2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid

C16H10BrClF2N2O4S — CID 155428882

IUPAC2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)Nc2cc(F)c(Br)cc2F)c2ccc(Cl)cc21
InChIInChI=1S/C16H10BrClF2N2O4S/c17-10-4-12(20)13(5-11(10)19)21-27(25,26)15-6-22(7-16(23)24)14-3-8(18)1-2-9(14)15/h1-6,21H,7H2,(H,23,24)
InChIKeyQJENRZSUKJLVMU-UHFFFAOYSA-N
MW479.69 g/mol
LogP4.22
Rot. Bonds5

About 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid

2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid (PubChem CID 155428882) has the molecular formula C16H10BrClF2N2O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid
PubChem CID155428882
Molecular FormulaC16H10BrClF2N2O4S
Molecular Weight479.69 g/mol
Exact Mass477.92
IUPAC Name2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)Nc2cc(F)c(Br)cc2F)c2ccc(Cl)cc21
InChIInChI=1S/C16H10BrClF2N2O4S/c17-10-4-12(20)13(5-11(10)19)21-27(25,26)15-6-22(7-16(23)24)14-3-8(18)1-2-9(14)15/h1-6,21H,7H2,(H,23,24)
InChIKeyQJENRZSUKJLVMU-UHFFFAOYSA-N
XLogP4.22
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid (CID 155428882) is 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid is O=C(O)Cn1cc(S(=O)(=O)Nc2cc(F)c(Br)cc2F)c2ccc(Cl)cc21.
What is the InChIKey of 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid?
The InChIKey is QJENRZSUKJLVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF2N2O4S/c17-10-4-12(20)13(5-11(10)19)21-27(25,26)15-6-22(7-16(23)24)14-3-8(18)1-2-9(14)15/h1-6,21H,7H2,(H,23,24).
What are the key properties of 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid?
2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid has a molecular weight of 479.69 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2,5-difluorophenyl)sulfamoyl]-6-chloroindol-1-yl]acetic acid is sourced from PubChem (CID 155428882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).