(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid

C19H13ClF3NO4 — CID 69487975

IUPAC(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
SMILESCc1c([C@@H](C)C(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H13ClF3NO4/c1-7(19(27)28)14-8(2)24(13-6-12(22)17(25)16(23)15(13)14)18(26)9-3-4-10(20)11(21)5-9/h3-7,25H,1-2H3,(H,27,28)/t7-/m1/s1
InChIKeyAMUPDHPQHXLUID-SSDOTTSWSA-N
MW411.76 g/mol
LogP4.60
Rot. Bonds3

About (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid

(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid (PubChem CID 69487975) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
PubChem CID69487975
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Name(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
SMILESCc1c([C@@H](C)C(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H13ClF3NO4/c1-7(19(27)28)14-8(2)24(13-6-12(22)17(25)16(23)15(13)14)18(26)9-3-4-10(20)11(21)5-9/h3-7,25H,1-2H3,(H,27,28)/t7-/m1/s1
InChIKeyAMUPDHPQHXLUID-SSDOTTSWSA-N
XLogP4.60
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid (CID 69487975) is (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid is Cc1c([C@@H](C)C(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?
The InChIKey is AMUPDHPQHXLUID-SSDOTTSWSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-7(19(27)28)14-8(2)24(13-6-12(22)17(25)16(23)15(13)14)18(26)9-3-4-10(20)11(21)5-9/h3-7,25H,1-2H3,(H,27,28)/t7-/m1/s1.
What are the key properties of (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid has a molecular weight of 411.76 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 69487975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).