methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C27H27N3O8 — CID 131664969

About methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 131664969) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 131664969
• Molecular Formula: C27H27N3O8
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.18
• IUPAC Name: methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(OC)c2OC
• InChI: InChI=1S/C27H27N3O8/c1-35-20-10-8-16-22(23(20)36-2)27(34)38-25(16)30-19(9-11-21(30)31)24(32)29-18(26(33)37-3)12-14-13-28-17-7-5-4-6-15(14)17/h4-8,10,13,18-19,25,28H,9,11-12H2,1-3H3,(H,29,32)/t18-,19+,25?/m1/s1
• InChIKey: WDILCRRJVPQYJF-VSVPBVKKSA-N
• XLogP: 2.25
• TPSA: 136.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 131664969) is methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(OC)c2OC.

What is the InChIKey of methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is WDILCRRJVPQYJF-VSVPBVKKSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-35-20-10-8-16-22(23(20)36-2)27(34)38-25(16)30-19(9-11-21(30)31)24(32)29-18(26(33)37-3)12-14-13-28-17-7-5-4-6-15(14)17/h4-8,10,13,18-19,25,28H,9,11-12H2,1-3H3,(H,29,32)/t18-,19+,25?/m1/s1.

What are the key properties of methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 521.53 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 131664969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).