3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol

C40H30N4O4 — CID 57326887

IUPAC3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol
SMILESOc1ccc2c(C(c3ccc(C(c4c[nH]c5cc(O)ccc45)c4c[nH]c5cc(O)ccc45)cc3)c3c[nH]c4cc(O)ccc34)c[nH]c2c1
InChIInChI=1S/C40H30N4O4/c45-23-5-9-27-31(17-41-35(27)13-23)39(32-18-42-36-14-24(46)6-10-28(32)36)21-1-2-22(4-3-21)40(33-19-43-37-15-25(47)7-11-29(33)37)34-20-44-38-16-26(48)8-12-30(34)38/h1-20,39-48H
InChIKeyNHSPLXJBGHBDST-UHFFFAOYSA-N
MW630.70 g/mol
LogP8.79
Rot. Bonds6

About 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol

3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol (PubChem CID 57326887) has the molecular formula C40H30N4O4 and a molecular weight of 630.70 g/mol. Its IUPAC name is 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol.

Molecular Properties

Compound Name3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol
PubChem CID57326887
Molecular FormulaC40H30N4O4
Molecular Weight630.70 g/mol
Exact Mass630.23
IUPAC Name3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol
SMILESOc1ccc2c(C(c3ccc(C(c4c[nH]c5cc(O)ccc45)c4c[nH]c5cc(O)ccc45)cc3)c3c[nH]c4cc(O)ccc34)c[nH]c2c1
InChIInChI=1S/C40H30N4O4/c45-23-5-9-27-31(17-41-35(27)13-23)39(32-18-42-36-14-24(46)6-10-28(32)36)21-1-2-22(4-3-21)40(33-19-43-37-15-25(47)7-11-29(33)37)34-20-44-38-16-26(48)8-12-30(34)38/h1-20,39-48H
InChIKeyNHSPLXJBGHBDST-UHFFFAOYSA-N
XLogP8.79
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 58.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
The IUPAC name of 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol (CID 57326887) is 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol.
What is the SMILES notation for 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
The canonical SMILES for 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol is Oc1ccc2c(C(c3ccc(C(c4c[nH]c5cc(O)ccc45)c4c[nH]c5cc(O)ccc45)cc3)c3c[nH]c4cc(O)ccc34)c[nH]c2c1.
What is the InChIKey of 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
The InChIKey is NHSPLXJBGHBDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O4/c45-23-5-9-27-31(17-41-35(27)13-23)39(32-18-42-36-14-24(46)6-10-28(32)36)21-1-2-22(4-3-21)40(33-19-43-37-15-25(47)7-11-29(33)37)34-20-44-38-16-26(48)8-12-30(34)38/h1-20,39-48H.
What are the key properties of 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol has a molecular weight of 630.70 g/mol, XLogP of 8.79, 6 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol is sourced from PubChem (CID 57326887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).