3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol

C44H38N4O4 — CID 155550885

About 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol

3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155550885) has the molecular formula C44H38N4O4 and a molecular weight of 686.81 g/mol. Its IUPAC name is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

Molecular Properties

• Compound Name: 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
• PubChem CID: 155550885
• Molecular Formula: C44H38N4O4
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.29
• IUPAC Name: 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
• SMILES: Cc1c(C)c(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)c(C)c(C)c1C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12
• InChI: InChI=1S/C44H38N4O4/c1-21-22(2)42(44(35-19-47-39-11-7-27(51)15-31(35)39)36-20-48-40-12-8-28(52)16-32(36)40)24(4)23(3)41(21)43(33-17-45-37-9-5-25(49)13-29(33)37)34-18-46-38-10-6-26(50)14-30(34)38/h5-20,43-52H,1-4H3
• InChIKey: XKXDBVDAJJRPPE-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 144.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?

The IUPAC name of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155550885) is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

What is the SMILES notation for 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?

The canonical SMILES for 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Cc1c(C)c(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)c(C)c(C)c1C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12.

What is the InChIKey of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?

The InChIKey is XKXDBVDAJJRPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O4/c1-21-22(2)42(44(35-19-47-39-11-7-27(51)15-31(35)39)36-20-48-40-12-8-28(52)16-32(36)40)24(4)23(3)41(21)43(33-17-45-37-9-5-25(49)13-29(33)37)34-18-46-38-10-6-26(50)14-30(34)38/h5-20,43-52H,1-4H3.

What are the key properties of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?

3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 686.81 g/mol, XLogP of 10.03, 6 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetramethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155550885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).