[1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate

C17H12F3NO4S — CID 151228627

IUPAC[1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC(=O)Oc1c(C)n(C(=O)c2ccc(C(F)F)s2)c2cc(F)c(O)cc12
InChIInChI=1S/C17H12F3NO4S/c1-7-15(25-8(2)22)9-5-12(23)10(18)6-11(9)21(7)17(24)14-4-3-13(26-14)16(19)20/h3-6,16,23H,1-2H3
InChIKeyNNUMKLXORANULT-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.41
Rot. Bonds3

About [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate

[1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate (PubChem CID 151228627) has the molecular formula C17H12F3NO4S and a molecular weight of 383.35 g/mol. Its IUPAC name is [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate.

Molecular Properties

Compound Name[1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
PubChem CID151228627
Molecular FormulaC17H12F3NO4S
Molecular Weight383.35 g/mol
Exact Mass383.04
IUPAC Name[1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
SMILESCC(=O)Oc1c(C)n(C(=O)c2ccc(C(F)F)s2)c2cc(F)c(O)cc12
InChIInChI=1S/C17H12F3NO4S/c1-7-15(25-8(2)22)9-5-12(23)10(18)6-11(9)21(7)17(24)14-4-3-13(26-14)16(19)20/h3-6,16,23H,1-2H3
InChIKeyNNUMKLXORANULT-UHFFFAOYSA-N
XLogP4.41
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The IUPAC name of [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate (CID 151228627) is [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate.
What is the SMILES notation for [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The canonical SMILES for [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate is CC(=O)Oc1c(C)n(C(=O)c2ccc(C(F)F)s2)c2cc(F)c(O)cc12.
What is the InChIKey of [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
The InChIKey is NNUMKLXORANULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4S/c1-7-15(25-8(2)22)9-5-12(23)10(18)6-11(9)21(7)17(24)14-4-3-13(26-14)16(19)20/h3-6,16,23H,1-2H3.
What are the key properties of [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate?
[1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate has a molecular weight of 383.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate is sourced from PubChem (CID 151228627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).