2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate

C36H32N2O6 — CID 129170752

About 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate

2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate (PubChem CID 129170752) has the molecular formula C36H32N2O6 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate
• PubChem CID: 129170752
• Molecular Formula: C36H32N2O6
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCn1c(C)c(C2(c3c(C)n(CCOC(=O)C=C)c4ccccc34)OC(=O)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C36H32N2O6/c1-5-31(39)42-21-19-37-23(3)33(26-14-8-11-17-29(26)37)36(28-16-10-7-13-25(28)35(41)44-36)34-24(4)38(20-22-43-32(40)6-2)30-18-12-9-15-27(30)34/h5-18H,1-2,19-22H2,3-4H3
• InChIKey: BWXWJRZWVDORHF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 88.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate?

The IUPAC name of 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate (CID 129170752) is 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate is C=CC(=O)OCCn1c(C)c(C2(c3c(C)n(CCOC(=O)C=C)c4ccccc34)OC(=O)c3ccccc32)c2ccccc21.

What is the InChIKey of 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate?

The InChIKey is BWXWJRZWVDORHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O6/c1-5-31(39)42-21-19-37-23(3)33(26-14-8-11-17-29(26)37)36(28-16-10-7-13-25(28)35(41)44-36)34-24(4)38(20-22-43-32(40)6-2)30-18-12-9-15-27(30)34/h5-18H,1-2,19-22H2,3-4H3.

What are the key properties of 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate?

2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate has a molecular weight of 588.66 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate is sourced from PubChem (CID 129170752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).