(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C22H16F3NO6 — CID 71811223

IUPAC(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]1(CO)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H16F3NO6/c23-22(24,25)19-6-5-12(32-19)9-26-15-4-2-1-3-13(15)21(10-27,20(26)29)14-7-17-18(8-16(14)28)31-11-30-17/h1-8,27-28H,9-11H2/t21-/m0/s1
InChIKeySMOYQYZOIYNVOQ-NRFANRHFSA-N
MW447.37 g/mol
LogP3.56
Rot. Bonds4

About (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 71811223) has the molecular formula C22H16F3NO6 and a molecular weight of 447.37 g/mol. Its IUPAC name is (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID71811223
Molecular FormulaC22H16F3NO6
Molecular Weight447.37 g/mol
Exact Mass447.09
IUPAC Name(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]1(CO)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H16F3NO6/c23-22(24,25)19-6-5-12(32-19)9-26-15-4-2-1-3-13(15)21(10-27,20(26)29)14-7-17-18(8-16(14)28)31-11-30-17/h1-8,27-28H,9-11H2/t21-/m0/s1
InChIKeySMOYQYZOIYNVOQ-NRFANRHFSA-N
XLogP3.56
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 71811223) is (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]1(CO)c1cc2c(cc1O)OCO2.
What is the InChIKey of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is SMOYQYZOIYNVOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16F3NO6/c23-22(24,25)19-6-5-12(32-19)9-26-15-4-2-1-3-13(15)21(10-27,20(26)29)14-7-17-18(8-16(14)28)31-11-30-17/h1-8,27-28H,9-11H2/t21-/m0/s1.
What are the key properties of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 447.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 71811223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).