3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol

C44H34N4O4 — CID 155567805

IUPAC3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(/C=C/c3ccc(/C=C/C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C44H34N4O4/c49-27-7-13-41-33(17-27)37(21-45-41)31(38-22-46-42-14-8-28(50)18-34(38)42)11-5-25-1-2-26(4-3-25)6-12-32(39-23-47-43-15-9-29(51)19-35(39)43)40-24-48-44-16-10-30(52)20-36(40)44/h1-24,31-32,45-52H/b11-5+,12-6+
InChIKeyBWXBYKAPPQWSHS-YDWXAUTNSA-N
MW682.78 g/mol
LogP10.12
Rot. Bonds8

About 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol

3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol (PubChem CID 155567805) has the molecular formula C44H34N4O4 and a molecular weight of 682.78 g/mol. Its IUPAC name is 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol
PubChem CID155567805
Molecular FormulaC44H34N4O4
Molecular Weight682.78 g/mol
Exact Mass682.26
IUPAC Name3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(/C=C/c3ccc(/C=C/C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C44H34N4O4/c49-27-7-13-41-33(17-27)37(21-45-41)31(38-22-46-42-14-8-28(50)18-34(38)42)11-5-25-1-2-26(4-3-25)6-12-32(39-23-47-43-15-9-29(51)19-35(39)43)40-24-48-44-16-10-30(52)20-36(40)44/h1-24,31-32,45-52H/b11-5+,12-6+
InChIKeyBWXBYKAPPQWSHS-YDWXAUTNSA-N
XLogP10.12
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 510.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Analyze 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol?
The IUPAC name of 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol (CID 155567805) is 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol?
The canonical SMILES for 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(/C=C/c3ccc(/C=C/C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3)c3c[nH]c4ccc(O)cc34)c2c1.
What is the InChIKey of 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol?
The InChIKey is BWXBYKAPPQWSHS-YDWXAUTNSA-N. The full InChI is InChI=1S/C44H34N4O4/c49-27-7-13-41-33(17-27)37(21-45-41)31(38-22-46-42-14-8-28(50)18-34(38)42)11-5-25-1-2-26(4-3-25)6-12-32(39-23-47-43-15-9-29(51)19-35(39)43)40-24-48-44-16-10-30(52)20-36(40)44/h1-24,31-32,45-52H/b11-5+,12-6+.
What are the key properties of 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol?
3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol has a molecular weight of 682.78 g/mol, XLogP of 10.12, 8 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-[(E)-3,3-bis(5-hydroxy-1H-indol-3-yl)prop-1-enyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)prop-2-enyl]-1H-indol-5-ol is sourced from PubChem (CID 155567805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).