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

C44H32N4O4 — CID 155554375

IUPAC3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3ccc4cc(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)ccc4c3)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C44H32N4O4/c49-27-5-9-39-31(15-27)35(19-45-39)43(36-20-46-40-10-6-28(50)16-32(36)40)25-3-1-23-13-26(4-2-24(23)14-25)44(37-21-47-41-11-7-29(51)17-33(37)41)38-22-48-42-12-8-30(52)18-34(38)42/h1-22,43-52H
InChIKeyXDTSUEXBTZGLLW-UHFFFAOYSA-N
MW680.76 g/mol
LogP9.95
Rot. Bonds6

About 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol

3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155554375) has the molecular formula C44H32N4O4 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
PubChem CID155554375
Molecular FormulaC44H32N4O4
Molecular Weight680.76 g/mol
Exact Mass680.24
IUPAC Name3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3ccc4cc(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)ccc4c3)c3c[nH]c4ccc(O)cc34)c2c1
InChIInChI=1S/C44H32N4O4/c49-27-5-9-39-31(15-27)35(19-45-39)43(36-20-46-40-10-6-28(50)16-32(36)40)25-3-1-23-13-26(4-2-24(23)14-25)44(37-21-47-41-11-7-29(51)17-33(37)41)38-22-48-42-12-8-30(52)18-34(38)42/h1-22,43-52H
InChIKeyXDTSUEXBTZGLLW-UHFFFAOYSA-N
XLogP9.95
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 59.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The IUPAC name of 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155554375) is 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The canonical SMILES for 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(c3ccc4cc(C(c5c[nH]c6ccc(O)cc56)c5c[nH]c6ccc(O)cc56)ccc4c3)c3c[nH]c4ccc(O)cc34)c2c1.
What is the InChIKey of 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The InChIKey is XDTSUEXBTZGLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O4/c49-27-5-9-39-31(15-27)35(19-45-39)43(36-20-46-40-10-6-28(50)16-32(36)40)25-3-1-23-13-26(4-2-24(23)14-25)44(37-21-47-41-11-7-29(51)17-33(37)41)38-22-48-42-12-8-30(52)18-34(38)42/h1-22,43-52H.
What are the key properties of 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 680.76 g/mol, XLogP of 9.95, 6 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[bis(5-hydroxy-1H-indol-3-yl)methyl]naphthalen-2-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155554375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).