5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one

C13H17NO3 — CID 171858141

IUPAC5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one
SMILESCNCC(O)C(O)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C13H17NO3/c1-14-7-12(16)13(17)9-2-4-10-8(6-9)3-5-11(10)15/h2,4,6,12-14,16-17H,3,5,7H2,1H3
InChIKeyOYSOKMYQNWEVKE-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.43
Rot. Bonds4

About 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one

5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one (PubChem CID 171858141) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one
PubChem CID171858141
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one
SMILESCNCC(O)C(O)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C13H17NO3/c1-14-7-12(16)13(17)9-2-4-10-8(6-9)3-5-11(10)15/h2,4,6,12-14,16-17H,3,5,7H2,1H3
InChIKeyOYSOKMYQNWEVKE-UHFFFAOYSA-N
XLogP0.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
CID 171877869
5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
CID 171858178
2-[1,2-dihydroxy-3-(methylamino)propyl]fluoren-9-one
CID 171858964
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171881450
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
CID 171857392
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857811
5-[1,2-dihydroxy-3-(methylamino)propyl]-2-hydroxybenzamide
CID 171858406
1-(3-iodophenyl)-3-(methylamino)propane-1,2-diol
CID 171859200
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857797

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one (CID 171858141) is 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one is CNCC(O)C(O)c1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one?
The InChIKey is OYSOKMYQNWEVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-7-12(16)13(17)9-2-4-10-8(6-9)3-5-11(10)15/h2,4,6,12-14,16-17H,3,5,7H2,1H3.
What are the key properties of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one?
5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one has a molecular weight of 235.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 171858141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).