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

C35H27N5O — CID 155563923

IUPAC2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C35H27N5O/c1-39-20-28(25-10-4-7-13-31(25)39)33(29-21-40(2)32-14-8-5-11-26(29)32)22-15-17-23(18-16-22)34-37-38-35(41-34)27-19-36-30-12-6-3-9-24(27)30/h3-21,33,36H,1-2H3
InChIKeyWZUGHCBBXFMPMQ-UHFFFAOYSA-N
MW533.64 g/mol
LogP8.05
Rot. Bonds5

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

2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 155563923) has the molecular formula C35H27N5O and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID155563923
Molecular FormulaC35H27N5O
Molecular Weight533.64 g/mol
Exact Mass533.22
IUPAC Name2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C35H27N5O/c1-39-20-28(25-10-4-7-13-31(25)39)33(29-21-40(2)32-14-8-5-11-26(29)32)22-15-17-23(18-16-22)34-37-38-35(41-34)27-19-36-30-12-6-3-9-24(27)30/h3-21,33,36H,1-2H3
InChIKeyWZUGHCBBXFMPMQ-UHFFFAOYSA-N
XLogP8.05
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 155563923) is 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is Cn1cc(C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is WZUGHCBBXFMPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O/c1-39-20-28(25-10-4-7-13-31(25)39)33(29-21-40(2)32-14-8-5-11-26(29)32)22-15-17-23(18-16-22)34-37-38-35(41-34)27-19-36-30-12-6-3-9-24(27)30/h3-21,33,36H,1-2H3.
What are the key properties of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 533.64 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155563923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).