3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol

C48H38N4O4 — CID 155539876

IUPAC3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3c[nH]c4ccc(O)cc34)c3c4c(c(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)c5ccccc35)CCCC4)c2c1
InChIInChI=1S/C48H38N4O4/c53-25-9-13-41-33(17-25)37(21-49-41)47(38-22-50-42-14-10-26(54)18-34(38)42)45-29-5-1-2-6-30(29)46(32-8-4-3-7-31(32)45)48(39-23-51-43-15-11-27(55)19-35(39)43)40-24-52-44-16-12-28(56)20-36(40)44/h1-2,5-6,9-24,47-56H,3-4,7-8H2
InChIKeyCEFIZJGUMGSWPW-UHFFFAOYSA-N
MW734.86 g/mol
LogP10.83
Rot. Bonds6

About 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol

3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155539876) has the molecular formula C48H38N4O4 and a molecular weight of 734.86 g/mol. Its IUPAC name is 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
PubChem CID155539876
Molecular FormulaC48H38N4O4
Molecular Weight734.86 g/mol
Exact Mass734.29
IUPAC Name3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3c[nH]c4ccc(O)cc34)c3c4c(c(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)c5ccccc35)CCCC4)c2c1
InChIInChI=1S/C48H38N4O4/c53-25-9-13-41-33(17-25)37(21-49-41)47(38-22-50-42-14-10-26(54)18-34(38)42)45-29-5-1-2-6-30(29)46(32-8-4-3-7-31(32)45)48(39-23-51-43-15-11-27(55)19-35(39)43)40-24-52-44-16-12-28(56)20-36(40)44/h1-2,5-6,9-24,47-56H,3-4,7-8H2
InChIKeyCEFIZJGUMGSWPW-UHFFFAOYSA-N
XLogP10.83
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 510.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The IUPAC name of 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155539876) is 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The canonical SMILES for 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(c3c[nH]c4ccc(O)cc34)c3c4c(c(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)c5ccccc35)CCCC4)c2c1.
What is the InChIKey of 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The InChIKey is CEFIZJGUMGSWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O4/c53-25-9-13-41-33(17-25)37(21-49-41)47(38-22-50-42-14-10-26(54)18-34(38)42)45-29-5-1-2-6-30(29)46(32-8-4-3-7-31(32)45)48(39-23-51-43-15-11-27(55)19-35(39)43)40-24-52-44-16-12-28(56)20-36(40)44/h1-2,5-6,9-24,47-56H,3-4,7-8H2.
What are the key properties of 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 734.86 g/mol, XLogP of 10.83, 6 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroanthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155539876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).