3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid

C22H20ClFN2O5 — CID 69487598

IUPAC3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
SMILESCc1c(C(C)C(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClFN2O5/c1-11(21(30)25-7-6-19(28)29)20-12(2)26(17-10-16(24)18(27)9-15(17)20)22(31)13-4-3-5-14(23)8-13/h3-5,8-11,27H,6-7H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyMYIQJTODSRNFFZ-UHFFFAOYSA-N
MW446.86 g/mol
LogP3.83
Rot. Bonds6

About 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid

3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid (PubChem CID 69487598) has the molecular formula C22H20ClFN2O5 and a molecular weight of 446.86 g/mol. Its IUPAC name is 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
PubChem CID69487598
Molecular FormulaC22H20ClFN2O5
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
SMILESCc1c(C(C)C(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClFN2O5/c1-11(21(30)25-7-6-19(28)29)20-12(2)26(17-10-16(24)18(27)9-15(17)20)22(31)13-4-3-5-14(23)8-13/h3-5,8-11,27H,6-7H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyMYIQJTODSRNFFZ-UHFFFAOYSA-N
XLogP3.83
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487419
3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid
CID 69487453
2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69488553
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121
(2R)-2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69485526
(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485163
propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487810
3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487844
3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69487257
2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
CID 69487709
(4S)-4-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]pentanamide
CID 69485632
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid (CID 69487598) is 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid is Cc1c(C(C)C(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The InChIKey is MYIQJTODSRNFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O5/c1-11(21(30)25-7-6-19(28)29)20-12(2)26(17-10-16(24)18(27)9-15(17)20)22(31)13-4-3-5-14(23)8-13/h3-5,8-11,27H,6-7H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid has a molecular weight of 446.86 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 69487598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).