2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione

C29H26N3O4+ — CID 2012138

About 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione

2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione (PubChem CID 2012138) has the molecular formula C29H26N3O4+ and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 2012138
• Molecular Formula: C29H26N3O4+
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.19
• IUPAC Name: 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
• SMILES: COc1ccc2[nH]cc(C(=O)C[NH+]3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1
• InChI: InChI=1S/C29H25N3O4/c1-36-19-10-11-25-23(14-19)24(15-30-25)27(33)17-31-13-12-18-6-2-3-7-20(18)26(31)16-32-28(34)21-8-4-5-9-22(21)29(32)35/h2-11,14-15,26,30H,12-13,16-17H2,1H3/p+1/t26-/m1/s1
• InChIKey: IRWFGZFVLGCPGZ-AREMUKBSSA-O
• XLogP: 2.84
• TPSA: 83.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione (CID 2012138) is 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione is COc1ccc2[nH]cc(C(=O)C[NH+]3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1.

What is the InChIKey of 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is IRWFGZFVLGCPGZ-AREMUKBSSA-O. The full InChI is InChI=1S/C29H25N3O4/c1-36-19-10-11-25-23(14-19)24(15-30-25)27(33)17-31-13-12-18-6-2-3-7-20(18)26(31)16-32-28(34)21-8-4-5-9-22(21)29(32)35/h2-11,14-15,26,30H,12-13,16-17H2,1H3/p+1/t26-/m1/s1.

What are the key properties of 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?

2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 480.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 2012138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).