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

C38H33N5O — CID 155566721

IUPAC2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)cc2)o1
InChIInChI=1S/C38H33N5O/c1-22-33(27-12-6-9-15-30(27)39-22)38-41-40-37(44-38)26-20-18-25(19-21-26)36(34-23(2)42(4)31-16-10-7-13-28(31)34)35-24(3)43(5)32-17-11-8-14-29(32)35/h6-21,36,39H,1-5H3
InChIKeyMWSQXNVDYVTZAB-UHFFFAOYSA-N
MW575.72 g/mol
LogP8.97
Rot. Bonds5

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

2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 155566721) 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-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID155566721
Molecular FormulaC38H33N5O
Molecular Weight575.72 g/mol
Exact Mass575.27
IUPAC Name2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)cc2)o1
InChIInChI=1S/C38H33N5O/c1-22-33(27-12-6-9-15-30(27)39-22)38-41-40-37(44-38)26-20-18-25(19-21-26)36(34-23(2)42(4)31-16-10-7-13-28(31)34)35-24(3)43(5)32-17-11-8-14-29(32)35/h6-21,36,39H,1-5H3
InChIKeyMWSQXNVDYVTZAB-UHFFFAOYSA-N
XLogP8.97
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole (CID 155566721) is 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole is Cc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)cc2)o1.
What is the InChIKey of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is MWSQXNVDYVTZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O/c1-22-33(27-12-6-9-15-30(27)39-22)38-41-40-37(44-38)26-20-18-25(19-21-26)36(34-23(2)42(4)31-16-10-7-13-28(31)34)35-24(3)43(5)32-17-11-8-14-29(32)35/h6-21,36,39H,1-5H3.
What are the key properties of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 575.72 g/mol, XLogP of 8.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155566721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).