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

C42H34N4O4 — CID 155561019

IUPAC3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESCc1cc(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)c(C)cc1C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C42H34N4O4/c1-21-11-28(42(35-19-45-39-9-5-25(49)15-31(35)39)36-20-46-40-10-6-26(50)16-32(36)40)22(2)12-27(21)41(33-17-43-37-7-3-23(47)13-29(33)37)34-18-44-38-8-4-24(48)14-30(34)38/h3-20,41-50H,1-2H3
InChIKeySCZDLWYSZCRQGB-UHFFFAOYSA-N
MW658.76 g/mol
LogP9.41
Rot. Bonds6

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

3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155561019) has the molecular formula C42H34N4O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
PubChem CID155561019
Molecular FormulaC42H34N4O4
Molecular Weight658.76 g/mol
Exact Mass658.26
IUPAC Name3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESCc1cc(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)c(C)cc1C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C42H34N4O4/c1-21-11-28(42(35-19-45-39-9-5-25(49)15-31(35)39)36-20-46-40-10-6-26(50)16-32(36)40)22(2)12-27(21)41(33-17-43-37-7-3-23(47)13-29(33)37)34-18-44-38-8-4-24(48)14-30(34)38/h3-20,41-50H,1-2H3
InChIKeySCZDLWYSZCRQGB-UHFFFAOYSA-N
XLogP9.41
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 59.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(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]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155561019) is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(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]-2,5-dimethylphenyl]-(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]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Cc1cc(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)c(C)cc1C(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]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The InChIKey is SCZDLWYSZCRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O4/c1-21-11-28(42(35-19-45-39-9-5-25(49)15-31(35)39)36-20-46-40-10-6-26(50)16-32(36)40)22(2)12-27(21)41(33-17-43-37-7-3-23(47)13-29(33)37)34-18-44-38-8-4-24(48)14-30(34)38/h3-20,41-50H,1-2H3.
What are the key properties of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 658.76 g/mol, XLogP of 9.41, 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]-2,5-dimethylphenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155561019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).