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

C38H33N5O — CID 155562117

IUPAC2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCc1c(C(c2ccc(-c3nnc(-c4cn(C)c5ccccc45)o3)cc2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C
InChIInChI=1S/C38H33N5O/c1-23-34(28-13-7-10-16-32(28)42(23)4)36(35-24(2)43(5)33-17-11-8-14-29(33)35)25-18-20-26(21-19-25)37-39-40-38(44-37)30-22-41(3)31-15-9-6-12-27(30)31/h6-22,36H,1-5H3
InChIKeyHFYXDEPFHYDRRO-UHFFFAOYSA-N
MW575.72 g/mol
LogP8.68
Rot. Bonds5

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

2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (PubChem CID 155562117) has the molecular formula C38H33N5O and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
PubChem CID155562117
Molecular FormulaC38H33N5O
Molecular Weight575.72 g/mol
Exact Mass575.27
IUPAC Name2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCc1c(C(c2ccc(-c3nnc(-c4cn(C)c5ccccc45)o3)cc2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C
InChIInChI=1S/C38H33N5O/c1-23-34(28-13-7-10-16-32(28)42(23)4)36(35-24(2)43(5)33-17-11-8-14-29(33)35)25-18-20-26(21-19-25)37-39-40-38(44-37)30-22-41(3)31-15-9-6-12-27(30)31/h6-22,36H,1-5H3
InChIKeyHFYXDEPFHYDRRO-UHFFFAOYSA-N
XLogP8.68
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (CID 155562117) is 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is Cc1c(C(c2ccc(-c3nnc(-c4cn(C)c5ccccc45)o3)cc2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C.
What is the InChIKey of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The InChIKey is HFYXDEPFHYDRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O/c1-23-34(28-13-7-10-16-32(28)42(23)4)36(35-24(2)43(5)33-17-11-8-14-29(33)35)25-18-20-26(21-19-25)37-39-40-38(44-37)30-22-41(3)31-15-9-6-12-27(30)31/h6-22,36H,1-5H3.
What are the key properties of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole has a molecular weight of 575.72 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155562117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).