(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one

C10H11NO3 — CID 131859476

IUPAC(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)[C@H](N)[C@H](O)C2=O
InChIInChI=1S/C10H11NO3/c1-14-5-2-3-6-7(4-5)8(11)10(13)9(6)12/h2-4,8,10,13H,11H2,1H3/t8-,10-/m0/s1
InChIKeyTXEJUOKOHQZBPA-WPRPVWTQSA-N
MW193.20 g/mol
LogP0.25
Rot. Bonds1

About (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one

(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 131859476) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one
PubChem CID131859476
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)[C@H](N)[C@H](O)C2=O
InChIInChI=1S/C10H11NO3/c1-14-5-2-3-6-7(4-5)8(11)10(13)9(6)12/h2-4,8,10,13H,11H2,1H3/t8-,10-/m0/s1
InChIKeyTXEJUOKOHQZBPA-WPRPVWTQSA-N
XLogP0.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one (CID 131859476) is (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)[C@H](N)[C@H](O)C2=O.
What is the InChIKey of (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is TXEJUOKOHQZBPA-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H11NO3/c1-14-5-2-3-6-7(4-5)8(11)10(13)9(6)12/h2-4,8,10,13H,11H2,1H3/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one?
(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 193.20 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 131859476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).