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

C40H28Br2N4O4 — CID 155545983

IUPAC3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3cc(Br)c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3Br)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C40H28Br2N4O4/c41-33-14-28(40(31-17-45-37-7-3-21(49)11-25(31)37)32-18-46-38-8-4-22(50)12-26(32)38)34(42)13-27(33)39(29-15-43-35-5-1-19(47)9-23(29)35)30-16-44-36-6-2-20(48)10-24(30)36/h1-18,39-40,43-50H
InChIKeyLAXACRAOPRQMEP-UHFFFAOYSA-N
MW788.50 g/mol
LogP10.32
Rot. Bonds6

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

3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155545983) has the molecular formula C40H28Br2N4O4 and a molecular weight of 788.50 g/mol. Its IUPAC name is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(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-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
PubChem CID155545983
Molecular FormulaC40H28Br2N4O4
Molecular Weight788.50 g/mol
Exact Mass786.05
IUPAC Name3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3cc(Br)c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3Br)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C40H28Br2N4O4/c41-33-14-28(40(31-17-45-37-7-3-21(49)11-25(31)37)32-18-46-38-8-4-22(50)12-26(32)38)34(42)13-27(33)39(29-15-43-35-5-1-19(47)9-23(29)35)30-16-44-36-6-2-20(48)10-24(30)36/h1-18,39-40,43-50H
InChIKeyLAXACRAOPRQMEP-UHFFFAOYSA-N
XLogP10.32
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.50
LogP ≤ 510.32
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-dibromophenyl]-(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-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155545983) is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(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-dibromophenyl]-(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-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(c3cc(Br)c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3Br)c3c[nH]c4ccc(O)cc34)c2c1.
What is the InChIKey of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The InChIKey is LAXACRAOPRQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28Br2N4O4/c41-33-14-28(40(31-17-45-37-7-3-21(49)11-25(31)37)32-18-46-38-8-4-22(50)12-26(32)38)34(42)13-27(33)39(29-15-43-35-5-1-19(47)9-23(29)35)30-16-44-36-6-2-20(48)10-24(30)36/h1-18,39-40,43-50H.
What are the key properties of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,5-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 788.50 g/mol, XLogP of 10.32, 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-dibromophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155545983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).