(2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal

C13H15NO3 — CID 10537578

IUPAC(2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal
SMILESCC(=O)N1c2ccccc2[C@@H](O)[C@H]1[C@H](C)C=O
InChIInChI=1S/C13H15NO3/c1-8(7-15)12-13(17)10-5-3-4-6-11(10)14(12)9(2)16/h3-8,12-13,17H,1-2H3/t8-,12-,13-/m1/s1
InChIKeyPSVTWHOEIOURCM-BZHVJNSISA-N
MW233.27 g/mol
LogP1.29
Rot. Bonds2

About (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal

(2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal (PubChem CID 10537578) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal
PubChem CID10537578
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal
SMILESCC(=O)N1c2ccccc2[C@@H](O)[C@H]1[C@H](C)C=O
InChIInChI=1S/C13H15NO3/c1-8(7-15)12-13(17)10-5-3-4-6-11(10)14(12)9(2)16/h3-8,12-13,17H,1-2H3/t8-,12-,13-/m1/s1
InChIKeyPSVTWHOEIOURCM-BZHVJNSISA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal?
The IUPAC name of (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal (CID 10537578) is (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal.
What is the SMILES notation for (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal?
The canonical SMILES for (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal is CC(=O)N1c2ccccc2[C@@H](O)[C@H]1[C@H](C)C=O.
What is the InChIKey of (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal?
The InChIKey is PSVTWHOEIOURCM-BZHVJNSISA-N. The full InChI is InChI=1S/C13H15NO3/c1-8(7-15)12-13(17)10-5-3-4-6-11(10)14(12)9(2)16/h3-8,12-13,17H,1-2H3/t8-,12-,13-/m1/s1.
What are the key properties of (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal?
(2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal has a molecular weight of 233.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal is sourced from PubChem (CID 10537578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).