3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one

C25H23NO3 — CID 11014506

IUPAC3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)(C(C)=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H23NO3/c1-18(27)25(16-19-9-5-3-6-10-19)22-15-21(29-2)13-14-23(22)26(24(25)28)17-20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3
InChIKeyZVQJXMZXUGPXRA-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.31
Rot. Bonds6

About 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one

3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one (PubChem CID 11014506) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one.

Molecular Properties

Compound Name3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
PubChem CID11014506
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)(C(C)=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H23NO3/c1-18(27)25(16-19-9-5-3-6-10-19)22-15-21(29-2)13-14-23(22)26(24(25)28)17-20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3
InChIKeyZVQJXMZXUGPXRA-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 10643437
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
CID 134952514
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
(2R)-1'-benzyl-3-(3-chlorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181720
(2R)-N-benzyl-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185406
1'-benzyl-5'-methoxyspiro[cyclopropane-1,3'-indole]-2'-one;1H-indazole
CID 166128782
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one?
The IUPAC name of 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one (CID 11014506) is 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one.
What is the SMILES notation for 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one?
The canonical SMILES for 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one is COc1ccc2c(c1)C(Cc1ccccc1)(C(C)=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one?
The InChIKey is ZVQJXMZXUGPXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-18(27)25(16-19-9-5-3-6-10-19)22-15-21(29-2)13-14-23(22)26(24(25)28)17-20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3.
What are the key properties of 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one?
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one has a molecular weight of 385.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one is sourced from PubChem (CID 11014506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).