2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C37H33ClN2O8 — CID 163094392

About 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 163094392) has the molecular formula C37H33ClN2O8 and a molecular weight of 669.13 g/mol. Its IUPAC name is 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 163094392
• Molecular Formula: C37H33ClN2O8
• Molecular Weight: 669.13 g/mol
• Exact Mass: 668.19
• IUPAC Name: 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: COc1ccc(-c2oc3c(c2CC(=O)NCCc2c[nH]c4ccccc24)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
• InChI: InChI=1S/C37H33ClN2O8/c1-19-15-27-30(35(42)37(19)36(43)31-26(45-3)17-28(46-4)32(38)34(31)48-37)24(33(47-27)20-9-11-22(44-2)12-10-20)16-29(41)39-14-13-21-18-40-25-8-6-5-7-23(21)25/h5-12,17-19,40H,13-16H2,1-4H3,(H,39,41)
• InChIKey: JWUHCEHBPBIAAL-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 129.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.13
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 163094392) is 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COc1ccc(-c2oc3c(c2CC(=O)NCCc2c[nH]c4ccccc24)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1.

What is the InChIKey of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is JWUHCEHBPBIAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN2O8/c1-19-15-27-30(35(42)37(19)36(43)31-26(45-3)17-28(46-4)32(38)34(31)48-37)24(33(47-27)20-9-11-22(44-2)12-10-20)16-29(41)39-14-13-21-18-40-25-8-6-5-7-23(21)25/h5-12,17-19,40H,13-16H2,1-4H3,(H,39,41).

What are the key properties of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 669.13 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 163094392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).