2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid

C22H23NO3 — CID 11792078

IUPAC2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
SMILESCC(C)=CC[C@@]1(CC(=O)O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H23NO3/c1-16(2)12-13-22(14-20(24)25)18-10-6-7-11-19(18)23(21(22)26)15-17-8-4-3-5-9-17/h3-12H,13-15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyWPTVRPFDADGNKY-QFIPXVFZSA-N
MW349.43 g/mol
LogP4.30
Rot. Bonds6

About 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid

2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid (PubChem CID 11792078) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
PubChem CID11792078
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
SMILESCC(C)=CC[C@@]1(CC(=O)O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H23NO3/c1-16(2)12-13-22(14-20(24)25)18-10-6-7-11-19(18)23(21(22)26)15-17-8-4-3-5-9-17/h3-12H,13-15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyWPTVRPFDADGNKY-QFIPXVFZSA-N
XLogP4.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid (CID 11792078) is 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid is CC(C)=CC[C@@]1(CC(=O)O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
The InChIKey is WPTVRPFDADGNKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23NO3/c1-16(2)12-13-22(14-20(24)25)18-10-6-7-11-19(18)23(21(22)26)15-17-8-4-3-5-9-17/h3-12H,13-15H2,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid is sourced from PubChem (CID 11792078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).