2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole

C₅₇H₅₂N₄O₂ — CID 139225239

About 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole

2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole (PubChem CID 139225239) has the molecular formula C₅₇H₅₂N₄O₂ and a molecular weight of 825.07 g/mol. Its IUPAC name is 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole.

Molecular Properties

• Compound Name: 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole
• PubChem CID: 139225239
• Molecular Formula: C₅₇H₅₂N₄O₂
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.41
• IUPAC Name: 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole
• SMILES: C=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3[nH]c4ccccc4c3C)c3[nH]c4ccccc4c3C)c2)cc1C(c1[nH]c2ccccc2c1C)c1[nH]c2ccccc2c1C
• InChI: InChI=1S/C57H52N4O2/c1-7-29-62-50-27-25-38(32-44(50)52(54-34(3)40-17-9-13-21-46(40)58-54)55-35(4)41-18-10-14-22-47(41)59-55)31-39-26-28-51(63-30-8-2)45(33-39)53(56-36(5)42-19-11-15-23-48(42)60-56)57-37(6)43-20-12-16-24-49(43)61-57/h7-28,32-33,52-53,58-61H,1-2,29-31H2,3-6H3
• InChIKey: RYCXILQKCBSQQH-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 81.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole?

The IUPAC name of 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole (CID 139225239) is 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole.

What is the SMILES notation for 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole?

The canonical SMILES for 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole is C=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3[nH]c4ccccc4c3C)c3[nH]c4ccccc4c3C)c2)cc1C(c1[nH]c2ccccc2c1C)c1[nH]c2ccccc2c1C.

What is the InChIKey of 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole?

The InChIKey is RYCXILQKCBSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N4O2/c1-7-29-62-50-27-25-38(32-44(50)52(54-34(3)40-17-9-13-21-46(40)58-54)55-35(4)41-18-10-14-22-47(41)59-55)31-39-26-28-51(63-30-8-2)45(33-39)53(56-36(5)42-19-11-15-23-48(42)60-56)57-37(6)43-20-12-16-24-49(43)61-57/h7-28,32-33,52-53,58-61H,1-2,29-31H2,3-6H3.

What are the key properties of 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole?

2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole has a molecular weight of 825.07 g/mol, XLogP of 13.93, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[3-[bis(3-methyl-1H-indol-2-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(3-methyl-1H-indol-2-yl)methyl]-3-methyl-1H-indole is sourced from PubChem (CID 139225239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139225239 — identifiers, structure, computed properties (public domain)

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