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

C40H26F4N4O4 — CID 155566362

IUPAC3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3c(F)c(F)c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c(F)c3F)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C40H26F4N4O4/c41-37-35(33(25-13-45-29-5-1-17(49)9-21(25)29)26-14-46-30-6-2-18(50)10-22(26)30)38(42)40(44)36(39(37)43)34(27-15-47-31-7-3-19(51)11-23(27)31)28-16-48-32-8-4-20(52)12-24(28)32/h1-16,33-34,45-52H
InChIKeyDEOICZBCTSHRHT-UHFFFAOYSA-N
MW702.66 g/mol
LogP9.35
Rot. Bonds6

About 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(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-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155566362) has the molecular formula C40H26F4N4O4 and a molecular weight of 702.66 g/mol. Its IUPAC name is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
PubChem CID155566362
Molecular FormulaC40H26F4N4O4
Molecular Weight702.66 g/mol
Exact Mass702.19
IUPAC Name3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3c(F)c(F)c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c(F)c3F)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C40H26F4N4O4/c41-37-35(33(25-13-45-29-5-1-17(49)9-21(25)29)26-14-46-30-6-2-18(50)10-22(26)30)38(42)40(44)36(39(37)43)34(27-15-47-31-7-3-19(51)11-23(27)31)28-16-48-32-8-4-20(52)12-24(28)32/h1-16,33-34,45-52H
InChIKeyDEOICZBCTSHRHT-UHFFFAOYSA-N
XLogP9.35
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 59.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(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-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155566362) is 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(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-tetrafluorophenyl]-(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-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(c3c(F)c(F)c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c(F)c3F)c3c[nH]c4ccc(O)cc34)c2c1.
What is the InChIKey of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The InChIKey is DEOICZBCTSHRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F4N4O4/c41-37-35(33(25-13-45-29-5-1-17(49)9-21(25)29)26-14-46-30-6-2-18(50)10-22(26)30)38(42)40(44)36(39(37)43)34(27-15-47-31-7-3-19(51)11-23(27)31)28-16-48-32-8-4-20(52)12-24(28)32/h1-16,33-34,45-52H.
What are the key properties of 3-[[4-[bis(5-hydroxy-1H-indol-3-yl)methyl]-2,3,5,6-tetrafluorophenyl]-(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-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 702.66 g/mol, XLogP of 9.35, 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-tetrafluorophenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155566362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).