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

C36H29N5O — CID 155514778

IUPAC2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)cc2)o1
InChIInChI=1S/C36H29N5O/c1-22-33(27-12-4-7-13-30(27)37-22)36-39-38-35(42-36)24-18-16-23(17-19-24)34(28-20-40(2)31-14-8-5-10-25(28)31)29-21-41(3)32-15-9-6-11-26(29)32/h4-21,34,37H,1-3H3
InChIKeySSRWCAYHJJGHAY-UHFFFAOYSA-N
MW547.66 g/mol
LogP8.36
Rot. Bonds5

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

2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 155514778) has the molecular formula C36H29N5O and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID155514778
Molecular FormulaC36H29N5O
Molecular Weight547.66 g/mol
Exact Mass547.24
IUPAC Name2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)cc2)o1
InChIInChI=1S/C36H29N5O/c1-22-33(27-12-4-7-13-30(27)37-22)36-39-38-35(42-36)24-18-16-23(17-19-24)34(28-20-40(2)31-14-8-5-10-25(28)31)29-21-41(3)32-15-9-6-11-26(29)32/h4-21,34,37H,1-3H3
InChIKeySSRWCAYHJJGHAY-UHFFFAOYSA-N
XLogP8.36
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 58.36
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-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole (CID 155514778) is 2-[4-[bis(1-methylindol-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-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole is Cc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)cc2)o1.
What is the InChIKey of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is SSRWCAYHJJGHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O/c1-22-33(27-12-4-7-13-30(27)37-22)36-39-38-35(42-36)24-18-16-23(17-19-24)34(28-20-40(2)31-14-8-5-10-25(28)31)29-21-41(3)32-15-9-6-11-26(29)32/h4-21,34,37H,1-3H3.
What are the key properties of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 547.66 g/mol, XLogP of 8.36, 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-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155514778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).