2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate

C43H40N4O8 — CID 160955283

IUPAC2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)c1ccccc1)C2.COC(=O)c1cccc2c1CNC2.O=C(NO)c1cccc2c1CN(C(=O)c1ccccc1)C2
InChIInChI=1S/C17H15NO3.C16H14N2O3.C10H11NO2/c1-21-17(20)14-9-5-8-13-10-18(11-15(13)14)16(19)12-6-3-2-4-7-12;19-15(17-21)13-8-4-7-12-9-18(10-14(12)13)16(20)11-5-2-1-3-6-11;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8/h2-9H,10-11H2,1H3;1-8,21H,9-10H2,(H,17,19);2-4,11H,5-6H2,1H3
InChIKeySWHNIIDTSMJQOC-UHFFFAOYSA-N
MW740.81 g/mol
LogP5.67
Rot. Bonds5

About 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate

2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate (PubChem CID 160955283) has the molecular formula C43H40N4O8 and a molecular weight of 740.81 g/mol. Its IUPAC name is 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Name2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate
PubChem CID160955283
Molecular FormulaC43H40N4O8
Molecular Weight740.81 g/mol
Exact Mass740.28
IUPAC Name2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)c1ccccc1)C2.COC(=O)c1cccc2c1CNC2.O=C(NO)c1cccc2c1CN(C(=O)c1ccccc1)C2
InChIInChI=1S/C17H15NO3.C16H14N2O3.C10H11NO2/c1-21-17(20)14-9-5-8-13-10-18(11-15(13)14)16(19)12-6-3-2-4-7-12;19-15(17-21)13-8-4-7-12-9-18(10-14(12)13)16(20)11-5-2-1-3-6-11;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8/h2-9H,10-11H2,1H3;1-8,21H,9-10H2,(H,17,19);2-4,11H,5-6H2,1H3
InChIKeySWHNIIDTSMJQOC-UHFFFAOYSA-N
XLogP5.67
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dihydroisoindole-4-carboxamide;methyl 2,3-dihydro-1H-isoindole-4-carboxylate;methyl 2-[4-(trifluoromethyl)cyclohexyl]-1,3-dihydroisoindole-4-carboxylate;4-(trifluoromethyl)cyclohexan-1-one
CID 161740955
1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N-hydroxy-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxamide;methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate;methyl 2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
CID 167709765
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 10909363
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 10920262
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 10942188
benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 10964263
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 11018674
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 11073201
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[2-[4-[2-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]phenyl]acetyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 16148447
benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(E)-6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohex-3-enoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 16149721
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]naphthalene-2-carbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 16150064
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]benzoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 16151234

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate?
The IUPAC name of 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate (CID 160955283) is 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate.
What is the SMILES notation for 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate?
The canonical SMILES for 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate is COC(=O)c1cccc2c1CN(C(=O)c1ccccc1)C2.COC(=O)c1cccc2c1CNC2.O=C(NO)c1cccc2c1CN(C(=O)c1ccccc1)C2.
What is the InChIKey of 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate?
The InChIKey is SWHNIIDTSMJQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3.C16H14N2O3.C10H11NO2/c1-21-17(20)14-9-5-8-13-10-18(11-15(13)14)16(19)12-6-3-2-4-7-12;19-15(17-21)13-8-4-7-12-9-18(10-14(12)13)16(20)11-5-2-1-3-6-11;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8/h2-9H,10-11H2,1H3;1-8,21H,9-10H2,(H,17,19);2-4,11H,5-6H2,1H3.
What are the key properties of 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate?
2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate has a molecular weight of 740.81 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate is sourced from PubChem (CID 160955283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).