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

C32H30N4O6 — CID 98307680

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

ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 98307680) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
• PubChem CID: 98307680
• Molecular Formula: C32H30N4O6
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.22
• IUPAC Name: ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H30N4O6/c1-3-42-32(40)29-28(24-16-20(41-2)12-13-25(24)33-29)34-27(37)18-35-15-14-19-8-4-5-9-21(19)26(35)17-36-30(38)22-10-6-7-11-23(22)31(36)39/h4-13,16,26,33H,3,14-15,17-18H2,1-2H3,(H,34,37)/t26-/m0/s1
• InChIKey: KNEVTGJFGUGAMV-SANMLTNESA-N
• XLogP: 4.19
• TPSA: 121.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate (CID 98307680) is ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate.

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

The canonical SMILES for ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O.

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

The InChIKey is KNEVTGJFGUGAMV-SANMLTNESA-N. The full InChI is InChI=1S/C32H30N4O6/c1-3-42-32(40)29-28(24-16-20(41-2)12-13-25(24)33-29)34-27(37)18-35-15-14-19-8-4-5-9-21(19)26(35)17-36-30(38)22-10-6-7-11-23(22)31(36)39/h4-13,16,26,33H,3,14-15,17-18H2,1-2H3,(H,34,37)/t26-/m0/s1.

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

ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 98307680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).