3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol

C40H30N4O3 — CID 57326980

IUPAC3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3)c3c[nH]c4ccccc34)c2c1
InChIInChI=1S/C40H30N4O3/c45-24-9-12-36-28(15-24)32(19-42-36)39(31-18-41-35-4-2-1-3-27(31)35)22-5-7-23(8-6-22)40(33-20-43-37-13-10-25(46)16-29(33)37)34-21-44-38-14-11-26(47)17-30(34)38/h1-21,39-47H
InChIKeyLHPYGAKXJNLYCO-UHFFFAOYSA-N
MW614.71 g/mol
LogP9.09
Rot. Bonds6

About 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol

3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol (PubChem CID 57326980) has the molecular formula C40H30N4O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol
PubChem CID57326980
Molecular FormulaC40H30N4O3
Molecular Weight614.71 g/mol
Exact Mass614.23
IUPAC Name3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3)c3c[nH]c4ccccc34)c2c1
InChIInChI=1S/C40H30N4O3/c45-24-9-12-36-28(15-24)32(19-42-36)39(31-18-41-35-4-2-1-3-27(31)35)22-5-7-23(8-6-22)40(33-20-43-37-13-10-25(46)16-29(33)37)34-21-44-38-14-11-26(47)17-30(34)38/h1-21,39-47H
InChIKeyLHPYGAKXJNLYCO-UHFFFAOYSA-N
XLogP9.09
TPSA123.85 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 59.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol?
The IUPAC name of 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol (CID 57326980) is 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol?
The canonical SMILES for 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)cc3)c3c[nH]c4ccccc34)c2c1.
What is the InChIKey of 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol?
The InChIKey is LHPYGAKXJNLYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O3/c45-24-9-12-36-28(15-24)32(19-42-36)39(31-18-41-35-4-2-1-3-27(31)35)22-5-7-23(8-6-22)40(33-20-43-37-13-10-25(46)16-29(33)37)34-21-44-38-14-11-26(47)17-30(34)38/h1-21,39-47H.
What are the key properties of 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol?
3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol has a molecular weight of 614.71 g/mol, XLogP of 9.09, 6 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-1H-indol-3-yl)-[4-[(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-ol is sourced from PubChem (CID 57326980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).