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

C27H19ClF3N3O3 — CID 67242107

IUPAC[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H19ClF3N3O3/c1-2-36-19-7-8-21-20(13-19)23(24(35)22-14-33-26(37-22)17-9-11-32-12-10-17)25(27(29,30)31)34(21)15-16-3-5-18(28)6-4-16/h3-14H,2,15H2,1H3
InChIKeyZRXIJTNDWPVDHZ-UHFFFAOYSA-N
MW525.91 g/mol
LogP7.04
Rot. Bonds7

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

[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone (PubChem CID 67242107) has the molecular formula C27H19ClF3N3O3 and a molecular weight of 525.91 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone
PubChem CID67242107
Molecular FormulaC27H19ClF3N3O3
Molecular Weight525.91 g/mol
Exact Mass525.11
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H19ClF3N3O3/c1-2-36-19-7-8-21-20(13-19)23(24(35)22-14-33-26(37-22)17-9-11-32-12-10-17)25(27(29,30)31)34(21)15-16-3-5-18(28)6-4-16/h3-14H,2,15H2,1H3
InChIKeyZRXIJTNDWPVDHZ-UHFFFAOYSA-N
XLogP7.04
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone (CID 67242107) is [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone?
The InChIKey is ZRXIJTNDWPVDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O3/c1-2-36-19-7-8-21-20(13-19)23(24(35)22-14-33-26(37-22)17-9-11-32-12-10-17)25(27(29,30)31)34(21)15-16-3-5-18(28)6-4-16/h3-14H,2,15H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone has a molecular weight of 525.91 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 67242107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).