(2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C17H16N2O3 — CID 52905152

IUPAC(2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C1Nc2ccccc2[C@]12CCN[C@@H]2c1ccc(O)c(O)c1
InChIInChI=1S/C17H16N2O3/c20-13-6-5-10(9-14(13)21)15-17(7-8-18-15)11-3-1-2-4-12(11)19-16(17)22/h1-6,9,15,18,20-21H,7-8H2,(H,19,22)/t15-,17+/m1/s1
InChIKeyGYQMBGLYRVEOLL-WBVHZDCISA-N
MW296.33 g/mol
LogP2.02
Rot. Bonds1

About (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 52905152) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID52905152
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C1Nc2ccccc2[C@]12CCN[C@@H]2c1ccc(O)c(O)c1
InChIInChI=1S/C17H16N2O3/c20-13-6-5-10(9-14(13)21)15-17(7-8-18-15)11-3-1-2-4-12(11)19-16(17)22/h1-6,9,15,18,20-21H,7-8H2,(H,19,22)/t15-,17+/m1/s1
InChIKeyGYQMBGLYRVEOLL-WBVHZDCISA-N
XLogP2.02
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 52905152) is (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is O=C1Nc2ccccc2[C@]12CCN[C@@H]2c1ccc(O)c(O)c1.
What is the InChIKey of (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is GYQMBGLYRVEOLL-WBVHZDCISA-N. The full InChI is InChI=1S/C17H16N2O3/c20-13-6-5-10(9-14(13)21)15-17(7-8-18-15)11-3-1-2-4-12(11)19-16(17)22/h1-6,9,15,18,20-21H,7-8H2,(H,19,22)/t15-,17+/m1/s1.
What are the key properties of (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 296.33 g/mol, XLogP of 2.02, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S)-2'-(3,4-dihydroxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 52905152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).