4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid

C18H23BrN2O5 — CID 170376117

IUPAC4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21
InChIInChI=1S/C18H23BrN2O5/c1-17(2,6-5-14(24)25)20-13(23)9-21-15-11(18(3,4)16(21)26)7-10(19)8-12(15)22/h7-8,22H,5-6,9H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyMJRYAIKHLGLIAZ-UHFFFAOYSA-N
MW427.30 g/mol
LogP2.54
Rot. Bonds6

About 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid

4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 170376117) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID170376117
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Name4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21
InChIInChI=1S/C18H23BrN2O5/c1-17(2,6-5-14(24)25)20-13(23)9-21-15-11(18(3,4)16(21)26)7-10(19)8-12(15)22/h7-8,22H,5-6,9H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyMJRYAIKHLGLIAZ-UHFFFAOYSA-N
XLogP2.54
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid (CID 170376117) is 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21.
What is the InChIKey of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is MJRYAIKHLGLIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5/c1-17(2,6-5-14(24)25)20-13(23)9-21-15-11(18(3,4)16(21)26)7-10(19)8-12(15)22/h7-8,22H,5-6,9H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 427.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 170376117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).