(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one

C26H24FNO6 — CID 40823341

IUPAC(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
SMILESCOc1cc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3/t26-/m0/s1
InChIKeyVBLJWXWPBWHHOO-SANMLTNESA-N
MW465.48 g/mol
LogP3.86
Rot. Bonds8

About (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one

(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one (PubChem CID 40823341) has the molecular formula C26H24FNO6 and a molecular weight of 465.48 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
PubChem CID40823341
Molecular FormulaC26H24FNO6
Molecular Weight465.48 g/mol
Exact Mass465.16
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
SMILESCOc1cc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3/t26-/m0/s1
InChIKeyVBLJWXWPBWHHOO-SANMLTNESA-N
XLogP3.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2939973
4-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}butanenitrile
CID 2945676
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2940121
3-(Benzo[d][1,3]dioxol-5-yl)-1-(3,4-difluorobenzyl)-3-hydroxyindolin-2-one
CID 12004191
3-(Benzo[d][1,3]dioxol-5-yl)-1-(4-fluorobenzyl)-3-hydroxyindolin-2-one
CID 54585524
1-(3,4,5-Trimethoxybenzoyl)indoline
CID 729922
1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-indolone
CID 646082
3-hydroxy-3-(5-methoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 2863500
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2909007
3-[2-(2,5-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2927534
1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one
CID 2929292
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-(3,4-dimethoxybenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2955584

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one (CID 40823341) is (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one is COc1cc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one?
The InChIKey is VBLJWXWPBWHHOO-SANMLTNESA-N. The full InChI is InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3/t26-/m0/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one?
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one has a molecular weight of 465.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one is sourced from PubChem (CID 40823341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).