[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone

C25H16ClF3N4O3 — CID 67243164

IUPAC[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1noc(-c3ccncc3)n1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H16ClF3N4O3/c1-35-17-6-7-19-18(12-17)20(21(34)23-31-24(36-32-23)15-8-10-30-11-9-15)22(25(27,28)29)33(19)13-14-2-4-16(26)5-3-14/h2-12H,13H2,1H3
InChIKeyDQQUOGBCNLHHLE-UHFFFAOYSA-N
MW512.88 g/mol
LogP6.05
Rot. Bonds6

About [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone

[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 67243164) has the molecular formula C25H16ClF3N4O3 and a molecular weight of 512.88 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone
PubChem CID67243164
Molecular FormulaC25H16ClF3N4O3
Molecular Weight512.88 g/mol
Exact Mass512.09
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1noc(-c3ccncc3)n1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H16ClF3N4O3/c1-35-17-6-7-19-18(12-17)20(21(34)23-31-24(36-32-23)15-8-10-30-11-9-15)22(25(27,28)29)33(19)13-14-2-4-16(26)5-3-14/h2-12H,13H2,1H3
InChIKeyDQQUOGBCNLHHLE-UHFFFAOYSA-N
XLogP6.05
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone (CID 67243164) is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone is COc1ccc2c(c1)c(C(=O)c1noc(-c3ccncc3)n1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The InChIKey is DQQUOGBCNLHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3/c1-35-17-6-7-19-18(12-17)20(21(34)23-31-24(36-32-23)15-8-10-30-11-9-15)22(25(27,28)29)33(19)13-14-2-4-16(26)5-3-14/h2-12H,13H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 512.88 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 67243164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).