1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one

C25H21NO5 — CID 646082

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C25H21NO5/c1-16-6-9-18(10-7-16)21(27)13-25(29)19-4-2-3-5-20(19)26(24(25)28)14-17-8-11-22-23(12-17)31-15-30-22/h2-12,29H,13-15H2,1H3
InChIKeyCOQRQYLRLFIBOS-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.73
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one (PubChem CID 646082) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
PubChem CID646082
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C25H21NO5/c1-16-6-9-18(10-7-16)21(27)13-25(29)19-4-2-3-5-20(19)26(24(25)28)14-17-8-11-22-23(12-17)31-15-30-22/h2-12,29H,13-15H2,1H3
InChIKeyCOQRQYLRLFIBOS-UHFFFAOYSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3Hoi-BA-01
CID 5902454
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-[4-(1,3-benzodioxol-5-yl)-2-oxo-3-butenyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 5733994
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]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one
CID 2950464
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-6,7-dimethyl-1,3-dihydro-2H-indol-2-one
CID 2960921
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)-3-hydroxy-1-pentylindolin-2-one
CID 12004337
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclopropylmethyl)-3-hydroxyindolin-2-one
CID 12004352
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indolin-2-one
CID 12004354
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindolin-2-one
CID 12004357

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one (CID 646082) is 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is COQRQYLRLFIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-16-6-9-18(10-7-16)21(27)13-25(29)19-4-2-3-5-20(19)26(24(25)28)14-17-8-11-22-23(12-17)31-15-30-22/h2-12,29H,13-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 415.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 646082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).