2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

C17H12F3NO4S — CID 67243879

IUPAC2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1csc(C(F)F)c1
InChIInChI=1S/C17H12F3NO4S/c1-7-9(5-13(23)24)14-10(2-3-11(22)15(14)18)21(7)17(25)8-4-12(16(19)20)26-6-8/h2-4,6,16,22H,5H2,1H3,(H,23,24)
InChIKeyYMWBUGXWVRISIG-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.11
Rot. Bonds4

About 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 67243879) has the molecular formula C17H12F3NO4S and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID67243879
Molecular FormulaC17H12F3NO4S
Molecular Weight383.35 g/mol
Exact Mass383.04
IUPAC Name2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1csc(C(F)F)c1
InChIInChI=1S/C17H12F3NO4S/c1-7-9(5-13(23)24)14-10(2-3-11(22)15(14)18)21(7)17(25)8-4-12(16(19)20)26-6-8/h2-4,6,16,22H,5H2,1H3,(H,23,24)
InChIKeyYMWBUGXWVRISIG-UHFFFAOYSA-N
XLogP4.11
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 67244110
2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453679
2-[1-(cyclopentanecarbonyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67244825
2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid
CID 87854182
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
2-[4-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 67244336
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684
2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87854993
propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 90945417
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 67243879) is 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1csc(C(F)F)c1.
What is the InChIKey of 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is YMWBUGXWVRISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4S/c1-7-9(5-13(23)24)14-10(2-3-11(22)15(14)18)21(7)17(25)8-4-12(16(19)20)26-6-8/h2-4,6,16,22H,5H2,1H3,(H,23,24).
What are the key properties of 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 383.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 67243879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).