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

C37H31N5O — CID 155551194

IUPAC2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1c(C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C
InChIInChI=1S/C37H31N5O/c1-22-33(27-12-6-9-15-31(27)41(22)3)35(34-23(2)42(4)32-16-10-7-13-28(32)34)24-17-19-25(20-18-24)36-39-40-37(43-36)29-21-38-30-14-8-5-11-26(29)30/h5-21,35,38H,1-4H3
InChIKeyGMBHGJNTCKAZCW-UHFFFAOYSA-N
MW561.69 g/mol
LogP8.67
Rot. Bonds5

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

2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 155551194) has the molecular formula C37H31N5O and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID155551194
Molecular FormulaC37H31N5O
Molecular Weight561.69 g/mol
Exact Mass561.25
IUPAC Name2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1c(C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C
InChIInChI=1S/C37H31N5O/c1-22-33(27-12-6-9-15-31(27)41(22)3)35(34-23(2)42(4)32-16-10-7-13-28(32)34)24-17-19-25(20-18-24)36-39-40-37(43-36)29-21-38-30-14-8-5-11-26(29)30/h5-21,35,38H,1-4H3
InChIKeyGMBHGJNTCKAZCW-UHFFFAOYSA-N
XLogP8.67
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-(1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
CID 59762338
N,N-Diethyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858944
N-tert-Butyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858948
3-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-1H-indole
CID 858964
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 5201155
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 14810904
2-(1H-indol-3-yl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 135908466
1-(2-Ethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 644615
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[2-(3-indolylidene)-3H-1,3,4-oxadiazol-5-yl]thio]ethanone
CID 645250
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 645810
1-(2,6-Dimethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 649105
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 649370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 155551194) is 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(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-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is Cc1c(C(c2ccc(-c3nnc(-c4c[nH]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-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is GMBHGJNTCKAZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O/c1-22-33(27-12-6-9-15-31(27)41(22)3)35(34-23(2)42(4)32-16-10-7-13-28(32)34)24-17-19-25(20-18-24)36-39-40-37(43-36)29-21-38-30-14-8-5-11-26(29)30/h5-21,35,38H,1-4H3.
What are the key properties of 2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 561.69 g/mol, XLogP of 8.67, 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-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155551194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).