3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C21H23ClFN3O5 — CID 85429539

IUPAC3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)C1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc3cc(Cl)ccc3n2C)=NO1
InChIInChI=1S/C21H23ClFN3O5/c1-11(2)21(20(30)24-14(8-19(28)29)18(27)10-23)9-15(25-31-21)17-7-12-6-13(22)4-5-16(12)26(17)3/h4-7,11,14H,8-10H2,1-3H3,(H,24,30)(H,28,29)
InChIKeyYZZGEQZTEUAOEL-UHFFFAOYSA-N
MW451.88 g/mol
LogP2.85
Rot. Bonds8

About 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 85429539) has the molecular formula C21H23ClFN3O5 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID85429539
Molecular FormulaC21H23ClFN3O5
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)C1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc3cc(Cl)ccc3n2C)=NO1
InChIInChI=1S/C21H23ClFN3O5/c1-11(2)21(20(30)24-14(8-19(28)29)18(27)10-23)9-15(25-31-21)17-7-12-6-13(22)4-5-16(12)26(17)3/h4-7,11,14H,8-10H2,1-3H3,(H,24,30)(H,28,29)
InChIKeyYZZGEQZTEUAOEL-UHFFFAOYSA-N
XLogP2.85
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 85429539) is 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)C1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc3cc(Cl)ccc3n2C)=NO1.
What is the InChIKey of 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is YZZGEQZTEUAOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5/c1-11(2)21(20(30)24-14(8-19(28)29)18(27)10-23)9-15(25-31-21)17-7-12-6-13(22)4-5-16(12)26(17)3/h4-7,11,14H,8-10H2,1-3H3,(H,24,30)(H,28,29).
What are the key properties of 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 451.88 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-chloro-1-methylindol-2-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 85429539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).