1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile

C21H15BrF3N5O — CID 67404919

IUPAC1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1nnc(-c2cncc(Br)c2)o1
InChIInChI=1S/C21H15BrF3N5O/c1-2-3-15-7-16-17(5-4-12(8-26)19(16)21(23,24)25)30(15)11-18-28-29-20(31-18)13-6-14(22)10-27-9-13/h4-7,9-10H,2-3,11H2,1H3
InChIKeyIWIFZIPBFWCTRP-UHFFFAOYSA-N
MW490.28 g/mol
LogP5.74
Rot. Bonds5

About 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile

1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 67404919) has the molecular formula C21H15BrF3N5O and a molecular weight of 490.28 g/mol. Its IUPAC name is 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID67404919
Molecular FormulaC21H15BrF3N5O
Molecular Weight490.28 g/mol
Exact Mass489.04
IUPAC Name1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1nnc(-c2cncc(Br)c2)o1
InChIInChI=1S/C21H15BrF3N5O/c1-2-3-15-7-16-17(5-4-12(8-26)19(16)21(23,24)25)30(15)11-18-28-29-20(31-18)13-6-14(22)10-27-9-13/h4-7,9-10H,2-3,11H2,1H3
InChIKeyIWIFZIPBFWCTRP-UHFFFAOYSA-N
XLogP5.74
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.28
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404521
2-(5-bromo-3-pyridinyl)-5-propyl-1,3,4-oxadiazole
CID 46739504
2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
CID 87386950
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate
CID 143654046
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
1-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984779
2-[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62162541
2-(5-bromo-3-pyridinyl)-1-methyl-3-(trifluoromethyl)indole
CID 58215644
1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 143654062
3-[[5-amino-2-propyl-4-(trifluoromethyl)indol-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine
CID 89282283
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile (CID 67404919) is 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile is CCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1nnc(-c2cncc(Br)c2)o1.
What is the InChIKey of 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is IWIFZIPBFWCTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N5O/c1-2-3-15-7-16-17(5-4-12(8-26)19(16)21(23,24)25)30(15)11-18-28-29-20(31-18)13-6-14(22)10-27-9-13/h4-7,9-10H,2-3,11H2,1H3.
What are the key properties of 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 490.28 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 67404919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).