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

C46H34N4O4 — CID 155564190

IUPAC3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3ccc(-c4ccc(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)cc4)cc3)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C46H34N4O4/c51-29-9-13-41-33(17-29)37(21-47-41)45(38-22-48-42-14-10-30(52)18-34(38)42)27-5-1-25(2-6-27)26-3-7-28(8-4-26)46(39-23-49-43-15-11-31(53)19-35(39)43)40-24-50-44-16-12-32(54)20-36(40)44/h1-24,45-54H
InChIKeyPHBAXUCEBSGYBI-UHFFFAOYSA-N
MW706.80 g/mol
LogP10.46
Rot. Bonds7

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

3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155564190) has the molecular formula C46H34N4O4 and a molecular weight of 706.80 g/mol. Its IUPAC name is 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
PubChem CID155564190
Molecular FormulaC46H34N4O4
Molecular Weight706.80 g/mol
Exact Mass706.26
IUPAC Name3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3ccc(-c4ccc(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)cc4)cc3)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C46H34N4O4/c51-29-9-13-41-33(17-29)37(21-47-41)45(38-22-48-42-14-10-30(52)18-34(38)42)27-5-1-25(2-6-27)26-3-7-28(8-4-26)46(39-23-49-43-15-11-31(53)19-35(39)43)40-24-50-44-16-12-32(54)20-36(40)44/h1-24,45-54H
InChIKeyPHBAXUCEBSGYBI-UHFFFAOYSA-N
XLogP10.46
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 510.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The IUPAC name of 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155564190) is 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The canonical SMILES for 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(c3ccc(-c4ccc(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)cc4)cc3)c3c[nH]c4ccc(O)cc34)c2c1.
What is the InChIKey of 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The InChIKey is PHBAXUCEBSGYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O4/c51-29-9-13-41-33(17-29)37(21-47-41)45(38-22-48-42-14-10-30(52)18-34(38)42)27-5-1-25(2-6-27)26-3-7-28(8-4-26)46(39-23-49-43-15-11-31(53)19-35(39)43)40-24-50-44-16-12-32(54)20-36(40)44/h1-24,45-54H.
What are the key properties of 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 706.80 g/mol, XLogP of 10.46, 7 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155564190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).