5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one

C26H24BrNO5 — CID 4578846

IUPAC5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1OC
InChIInChI=1S/C26H24BrNO5/c1-32-23-11-8-18(14-24(23)33-2)22(29)16-26(31)20-15-19(27)9-10-21(20)28(25(26)30)13-12-17-6-4-3-5-7-17/h3-11,14-15,31H,12-13,16H2,1-2H3
InChIKeyGACYSSXNAFFNQK-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.52
Rot. Bonds8

About 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one

5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (PubChem CID 4578846) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
PubChem CID4578846
Molecular FormulaC26H24BrNO5
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC Name5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1OC
InChIInChI=1S/C26H24BrNO5/c1-32-23-11-8-18(14-24(23)33-2)22(29)16-26(31)20-15-19(27)9-10-21(20)28(25(26)30)13-12-17-6-4-3-5-7-17/h3-11,14-15,31H,12-13,16H2,1-2H3
InChIKeyGACYSSXNAFFNQK-UHFFFAOYSA-N
XLogP4.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-bromo-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 304906
1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-indolone
CID 646082
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2909007
5-bromo-3-hydroxy-3-[2-(5-methyl-2-furyl)-2-oxoethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one
CID 2946064
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-(3,4-dimethoxybenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2955584
1-allyl-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2967912
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2968465
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methyl-2-propen-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2977413
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 3152132

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The IUPAC name of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (CID 4578846) is 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1OC.
What is the InChIKey of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The InChIKey is GACYSSXNAFFNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO5/c1-32-23-11-8-18(14-24(23)33-2)22(29)16-26(31)20-15-19(27)9-10-21(20)28(25(26)30)13-12-17-6-4-3-5-7-17/h3-11,14-15,31H,12-13,16H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one has a molecular weight of 510.38 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 4578846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).