methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate

C27H25NO3 — CID 158130333

IUPACmethyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C27H25NO3/c1-31-27(30)25-15-21(20-8-9-20)10-11-22(25)13-19-7-12-24-23(14-19)17-28(26(24)29)16-18-5-3-2-4-6-18/h2-7,10-12,14-15,20H,8-9,13,16-17H2,1H3
InChIKeyRQPZHXFSSADKBE-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.10
Rot. Bonds6

About methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate

methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate (PubChem CID 158130333) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
PubChem CID158130333
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namemethyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C27H25NO3/c1-31-27(30)25-15-21(20-8-9-20)10-11-22(25)13-19-7-12-24-23(14-19)17-28(26(24)29)16-18-5-3-2-4-6-18/h2-7,10-12,14-15,20H,8-9,13,16-17H2,1H3
InChIKeyRQPZHXFSSADKBE-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate 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

methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate
CID 160691384
5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate
CID 160747724
5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 161345289
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
CID 158615651
N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-2-cyclopentylacetamide
CID 58707585
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540
2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
CID 159768492
2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid
CID 90153148
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
CID 11024415
methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
CID 144618962
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate?
The IUPAC name of methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate (CID 158130333) is methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate.
What is the SMILES notation for methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate?
The canonical SMILES for methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CN(Cc1ccccc1)C2=O.
What is the InChIKey of methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate?
The InChIKey is RQPZHXFSSADKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-31-27(30)25-15-21(20-8-9-20)10-11-22(25)13-19-7-12-24-23(14-19)17-28(26(24)29)16-18-5-3-2-4-6-18/h2-7,10-12,14-15,20H,8-9,13,16-17H2,1H3.
What are the key properties of methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate?
methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate has a molecular weight of 411.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate is sourced from PubChem (CID 158130333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).