3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one

C26H25NO5 — CID 3152121

IUPAC3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCOc1ccc(OC)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c1
InChIInChI=1S/C26H25NO5/c1-17-8-4-5-9-18(17)16-27-22-11-7-6-10-21(22)26(30,25(27)29)15-23(28)20-14-19(31-2)12-13-24(20)32-3/h4-14,30H,15-16H2,1-3H3
InChIKeyXOAQCBGVNSMZPI-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.02
Rot. Bonds7

About 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one

3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (PubChem CID 3152121) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
PubChem CID3152121
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCOc1ccc(OC)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c1
InChIInChI=1S/C26H25NO5/c1-17-8-4-5-9-18(17)16-27-22-11-7-6-10-21(22)26(30,25(27)29)15-23(28)20-14-19(31-2)12-13-24(20)32-3/h4-14,30H,15-16H2,1-3H3
InChIKeyXOAQCBGVNSMZPI-UHFFFAOYSA-N
XLogP4.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (CID 3152121) is 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is COc1ccc(OC)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c1.
What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The InChIKey is XOAQCBGVNSMZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-17-8-4-5-9-18(17)16-27-22-11-7-6-10-21(22)26(30,25(27)29)15-23(28)20-14-19(31-2)12-13-24(20)32-3/h4-14,30H,15-16H2,1-3H3.
What are the key properties of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one has a molecular weight of 431.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 3152121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).