3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid

C22H19F3N2O5 — CID 69487844

IUPAC3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
SMILESCc1c(C(C)C(=O)NCCC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1cccc(F)c1F
InChIInChI=1S/C22H19F3N2O5/c1-10(21(31)26-9-8-16(29)30)17-11(2)27(14-6-7-15(28)20(25)18(14)17)22(32)12-4-3-5-13(23)19(12)24/h3-7,10,28H,8-9H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyKIWNXSQEXAOHMR-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.46
Rot. Bonds6

About 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid

3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid (PubChem CID 69487844) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
PubChem CID69487844
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Name3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
SMILESCc1c(C(C)C(=O)NCCC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1cccc(F)c1F
InChIInChI=1S/C22H19F3N2O5/c1-10(21(31)26-9-8-16(29)30)17-11(2)27(14-6-7-15(28)20(25)18(14)17)22(32)12-4-3-5-13(23)19(12)24/h3-7,10,28H,8-9H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyKIWNXSQEXAOHMR-UHFFFAOYSA-N
XLogP3.46
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
CID 69488349
3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487598
3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid
CID 69487453
(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid
CID 69488206
(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 69487730
3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
CID 82827188
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
(2R)-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69487605
(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485260
2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
CID 69487709
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87854993

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid (CID 69487844) is 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid is Cc1c(C(C)C(=O)NCCC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1cccc(F)c1F.
What is the InChIKey of 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The InChIKey is KIWNXSQEXAOHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-10(21(31)26-9-8-16(29)30)17-11(2)27(14-6-7-15(28)20(25)18(14)17)22(32)12-4-3-5-13(23)19(12)24/h3-7,10,28H,8-9H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid has a molecular weight of 448.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 69487844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).