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

C26H18ClF3N4O3 — CID 67243397

IUPAC[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncc3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H18ClF3N4O3/c1-2-36-18-7-8-20-19(13-18)21(22(35)25-32-24(33-37-25)16-9-11-31-12-10-16)23(26(28,29)30)34(20)14-15-3-5-17(27)6-4-15/h3-13H,2,14H2,1H3
InChIKeyILDMILDSFDRCSI-UHFFFAOYSA-N
MW526.90 g/mol
LogP6.44
Rot. Bonds7

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

[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone (PubChem CID 67243397) has the molecular formula C26H18ClF3N4O3 and a molecular weight of 526.90 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone
PubChem CID67243397
Molecular FormulaC26H18ClF3N4O3
Molecular Weight526.90 g/mol
Exact Mass526.10
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncc3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H18ClF3N4O3/c1-2-36-18-7-8-20-19(13-18)21(22(35)25-32-24(33-37-25)16-9-11-31-12-10-16)23(26(28,29)30)34(20)14-15-3-5-17(27)6-4-15/h3-13H,2,14H2,1H3
InChIKeyILDMILDSFDRCSI-UHFFFAOYSA-N
XLogP6.44
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 56.44
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-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone (CID 67243397) is [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncc3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The InChIKey is ILDMILDSFDRCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3/c1-2-36-18-7-8-20-19(13-18)21(22(35)25-32-24(33-37-25)16-9-11-31-12-10-16)23(26(28,29)30)34(20)14-15-3-5-17(27)6-4-15/h3-13H,2,14H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone has a molecular weight of 526.90 g/mol, XLogP of 6.44, 7 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-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone is sourced from PubChem (CID 67243397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).