methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate

C22H18N2O3 — CID 176522427

IUPACmethyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Nc3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H18N2O3/c1-27-21(26)22(19-13-6-5-12-18(19)20(25)24-22)15-8-7-11-17(14-15)23-16-9-3-2-4-10-16/h2-14,23H,1H3,(H,24,25)
InChIKeyRYLAABZYOHDLCI-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.59
Rot. Bonds4

About methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate

methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522427) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522427
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Namemethyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Nc3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H18N2O3/c1-27-21(26)22(19-13-6-5-12-18(19)20(25)24-22)15-8-7-11-17(14-15)23-16-9-3-2-4-10-16/h2-14,23H,1H3,(H,24,25)
InChIKeyRYLAABZYOHDLCI-UHFFFAOYSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate 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

Ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate
CID 68919292
Methyl 2-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 91084397
methyl 2-[3-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carbonyl]amino]phenyl]acetate
CID 140195237
Methyl 4-[2-(3-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoate
CID 1515650
methyl 4-{5-[(3-methylphenyl)carbamoyl]-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl}benzoate
CID 7282507
methyl (10bS)-6-oxo-11H-isoindolo[2,1-a]indole-10b-carboxylate
CID 134953120
methyl (10bR)-6-oxo-11H-isoindolo[2,1-a]indole-10b-carboxylate
CID 135032723
Methyl 3-oxo-1-(3-(phenylselanyl)phenyl)isoindoline-1-carboxylate
CID 176522425
Methyl 6-nitro-3-oxo-1-phenylisoindoline-1-carboxylate
CID 176522445
Methyl 1-([1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522446
Methyl 1-([1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522453
methyl (2R,3S)-2-(4-fluorophenyl)-3-phenacyl-1,3-dihydroindole-2-carboxylate
CID 101910659

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate (CID 176522427) is methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Nc3ccccc3)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is RYLAABZYOHDLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-27-21(26)22(19-13-6-5-12-18(19)20(25)24-22)15-8-7-11-17(14-15)23-16-9-3-2-4-10-16/h2-14,23H,1H3,(H,24,25).
What are the key properties of methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-anilinophenyl)-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).