3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid

C23H20F4N2O6 — CID 69487316

IUPAC3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1c(CC(=O)NCC(C)C(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H20F4N2O6/c1-11(22(33)34)10-28-18(31)9-15-12(2)29(16-7-8-17(30)20(24)19(15)16)21(32)13-3-5-14(6-4-13)35-23(25,26)27/h3-8,11,30H,9-10H2,1-2H3,(H,28,31)(H,33,34)
InChIKeyBSOCEZKIMPIOPM-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.76
Rot. Bonds7

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

3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 69487316) has the molecular formula C23H20F4N2O6 and a molecular weight of 496.41 g/mol. Its IUPAC name is 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID69487316
Molecular FormulaC23H20F4N2O6
Molecular Weight496.41 g/mol
Exact Mass496.13
IUPAC Name3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1c(CC(=O)NCC(C)C(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H20F4N2O6/c1-11(22(33)34)10-28-18(31)9-15-12(2)29(16-7-8-17(30)20(24)19(15)16)21(32)13-3-5-14(6-4-13)35-23(25,26)27/h3-8,11,30H,9-10H2,1-2H3,(H,28,31)(H,33,34)
InChIKeyBSOCEZKIMPIOPM-UHFFFAOYSA-N
XLogP3.76
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 90945417
tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 91501750
3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69488235
2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485358
2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
CID 69488349
2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(2-hydroxyethyl)acetamide
CID 69488642
2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
CID 90772220
2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
CID 87893322
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485753
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid (CID 69487316) is 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid is Cc1c(CC(=O)NCC(C)C(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is BSOCEZKIMPIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O6/c1-11(22(33)34)10-28-18(31)9-15-12(2)29(16-7-8-17(30)20(24)19(15)16)21(32)13-3-5-14(6-4-13)35-23(25,26)27/h3-8,11,30H,9-10H2,1-2H3,(H,28,31)(H,33,34).
What are the key properties of 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid?
3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 496.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 69487316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).