2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

C18H11F4NO4 — CID 59029135

IUPAC2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H11F4NO4/c1-7-9(5-14(24)25)15-13(6-12(21)17(26)16(15)22)23(7)18(27)8-2-3-10(19)11(20)4-8/h2-4,6,26H,5H2,1H3,(H,24,25)
InChIKeyQHGXDLDKKIQPHA-UHFFFAOYSA-N
MW381.28 g/mol
LogP3.53
Rot. Bonds3

About 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 59029135) has the molecular formula C18H11F4NO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID59029135
Molecular FormulaC18H11F4NO4
Molecular Weight381.28 g/mol
Exact Mass381.06
IUPAC Name2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H11F4NO4/c1-7-9(5-14(24)25)15-13(6-12(21)17(26)16(15)22)23(7)18(27)8-2-3-10(19)11(20)4-8/h2-4,6,26H,5H2,1H3,(H,24,25)
InChIKeyQHGXDLDKKIQPHA-UHFFFAOYSA-N
XLogP3.53
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158982314
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69488214
2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid
CID 87892981
3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87895671
ethyl 2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91084990
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
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69487975
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210
2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485358
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87855003
ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91410763

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 59029135) is 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is QHGXDLDKKIQPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4NO4/c1-7-9(5-14(24)25)15-13(6-12(21)17(26)16(15)22)23(7)18(27)8-2-3-10(19)11(20)4-8/h2-4,6,26H,5H2,1H3,(H,24,25).
What are the key properties of 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 381.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 59029135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).