2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid

C22H18F4N2O6 — CID 69488349

IUPAC2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
SMILESCc1c([C@@H](C)C(=O)NCC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H18F4N2O6/c1-10(20(32)27-9-16(30)31)17-11(2)28(14-7-8-15(29)19(23)18(14)17)21(33)12-3-5-13(6-4-12)34-22(24,25)26/h3-8,10,29H,9H2,1-2H3,(H,27,32)(H,30,31)/t10-/m1/s1
InChIKeyWMVLOOWFVLWIAI-SNVBAGLBSA-N
MW482.39 g/mol
LogP3.69
Rot. Bonds6

About 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid

2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid (PubChem CID 69488349) has the molecular formula C22H18F4N2O6 and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
PubChem CID69488349
Molecular FormulaC22H18F4N2O6
Molecular Weight482.39 g/mol
Exact Mass482.11
IUPAC Name2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
SMILESCc1c([C@@H](C)C(=O)NCC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H18F4N2O6/c1-10(20(32)27-9-16(30)31)17-11(2)28(14-7-8-15(29)19(23)18(14)17)21(33)12-3-5-13(6-4-12)34-22(24,25)26/h3-8,10,29H,9H2,1-2H3,(H,27,32)(H,30,31)/t10-/m1/s1
InChIKeyWMVLOOWFVLWIAI-SNVBAGLBSA-N
XLogP3.69
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid (CID 69488349) is 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid is Cc1c([C@@H](C)C(=O)NCC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid?
The InChIKey is WMVLOOWFVLWIAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H18F4N2O6/c1-10(20(32)27-9-16(30)31)17-11(2)28(14-7-8-15(29)19(23)18(14)17)21(33)12-3-5-13(6-4-12)34-22(24,25)26/h3-8,10,29H,9H2,1-2H3,(H,27,32)(H,30,31)/t10-/m1/s1.
What are the key properties of 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid?
2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid has a molecular weight of 482.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 69488349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).