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2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole

C34H25N5O — CID 155555930

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)o2)c2ccccc21
InChIInChI=1S/C34H25N5O/c1-39-20-28(25-10-4-7-13-31(25)39)34-38-37-33(40-34)22-16-14-21(15-17-22)32(26-18-35-29-11-5-2-8-23(26)29)27-19-36-30-12-6-3-9-24(27)30/h2-20,32,35-36H,1H3
InChIKeyWQUQPOMJKPDRKK-UHFFFAOYSA-N
MW519.61 g/mol
LogP8.04
Rot. Bonds5

About 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole

2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (PubChem CID 155555930) has the molecular formula C34H25N5O and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
PubChem CID155555930
Molecular FormulaC34H25N5O
Molecular Weight519.61 g/mol
Exact Mass519.21
IUPAC Name2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)o2)c2ccccc21
InChIInChI=1S/C34H25N5O/c1-39-20-28(25-10-4-7-13-31(25)39)34-38-37-33(40-34)22-16-14-21(15-17-22)32(26-18-35-29-11-5-2-8-23(26)29)27-19-36-30-12-6-3-9-24(27)30/h2-20,32,35-36H,1H3
InChIKeyWQUQPOMJKPDRKK-UHFFFAOYSA-N
XLogP8.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (CID 155555930) is 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is Cn1cc(-c2nnc(-c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)o2)c2ccccc21.
What is the InChIKey of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The InChIKey is WQUQPOMJKPDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5O/c1-39-20-28(25-10-4-7-13-31(25)39)34-38-37-33(40-34)22-16-14-21(15-17-22)32(26-18-35-29-11-5-2-8-23(26)29)27-19-36-30-12-6-3-9-24(27)30/h2-20,32,35-36H,1H3.
What are the key properties of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole has a molecular weight of 519.61 g/mol, XLogP of 8.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155555930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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