methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate

C27H24N2O3 — CID 41338938

About methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate

methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate (PubChem CID 41338938) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate
• PubChem CID: 41338938
• Molecular Formula: C27H24N2O3
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18
• IUPAC Name: methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate
• SMILES: COC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
• InChI: InChI=1S/C27H24N2O3/c1-16-12-14-18(15-13-16)24-23(21-10-6-7-11-22(21)28-24)25-19-8-4-5-9-20(19)26(30)29(25)17(2)27(31)32-3/h4-15,17,25,28H,1-3H3/t17-,25+/m1/s1
• InChIKey: JXFSPDRTHWDYGF-NSYGIPOTSA-N
• XLogP: 5.25
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate (CID 41338938) is methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate.

What is the SMILES notation for methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12.

What is the InChIKey of methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate?

The InChIKey is JXFSPDRTHWDYGF-NSYGIPOTSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-16-12-14-18(15-13-16)24-23(21-10-6-7-11-22(21)28-24)25-19-8-4-5-9-20(19)26(30)29(25)17(2)27(31)32-3/h4-15,17,25,28H,1-3H3/t17-,25+/m1/s1.

What are the key properties of methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate?

methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate has a molecular weight of 424.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate is sourced from PubChem (CID 41338938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).