4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid

C19H23FN2O4 — CID 170324072

IUPAC4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NCCCC(=O)O)c2ccc(C3CC3)c(F)c21
InChIInChI=1S/C19H23FN2O4/c1-19(2)16-13(8-7-12(17(16)20)11-5-6-11)22(18(19)26)10-14(23)21-9-3-4-15(24)25/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyBEAFBXXCRILVEB-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.31
Rot. Bonds7

About 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid

4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid (PubChem CID 170324072) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
PubChem CID170324072
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NCCCC(=O)O)c2ccc(C3CC3)c(F)c21
InChIInChI=1S/C19H23FN2O4/c1-19(2)16-13(8-7-12(17(16)20)11-5-6-11)22(18(19)26)10-14(23)21-9-3-4-15(24)25/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyBEAFBXXCRILVEB-UHFFFAOYSA-N
XLogP2.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid (CID 170324072) is 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid is CC1(C)C(=O)N(CC(=O)NCCCC(=O)O)c2ccc(C3CC3)c(F)c21.
What is the InChIKey of 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is BEAFBXXCRILVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-19(2)16-13(8-7-12(17(16)20)11-5-6-11)22(18(19)26)10-14(23)21-9-3-4-15(24)25/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 362.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 170324072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).