ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate

C34H34N4O6 — CID 1409760

About ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate

ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate (PubChem CID 1409760) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
• PubChem CID: 1409760
• Molecular Formula: C34H34N4O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.25
• IUPAC Name: ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c12
• InChI: InChI=1S/C34H34N4O6/c1-5-44-34(42)29-20(2)36(3)25-14-15-27(43-4)31(30(25)29)35-28(39)19-37-17-16-21-10-6-7-11-22(21)26(37)18-38-32(40)23-12-8-9-13-24(23)33(38)41/h6-15,26H,5,16-19H2,1-4H3,(H,35,39)/t26-/m1/s1
• InChIKey: IGZFGQOIFMSBNH-AREMUKBSSA-N
• XLogP: 4.51
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?

The IUPAC name of ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate (CID 1409760) is ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?

The canonical SMILES for ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c12.

What is the InChIKey of ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?

The InChIKey is IGZFGQOIFMSBNH-AREMUKBSSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-5-44-34(42)29-20(2)36(3)25-14-15-27(43-4)31(30(25)29)35-28(39)19-37-17-16-21-10-6-7-11-22(21)26(37)18-38-32(40)23-12-8-9-13-24(23)33(38)41/h6-15,26H,5,16-19H2,1-4H3,(H,35,39)/t26-/m1/s1.

What are the key properties of ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?

ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 1409760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).