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

C26H17ClF3N3O3 — CID 67242807

IUPAC[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1cnc(-c3cccnc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H17ClF3N3O3/c1-35-18-8-9-20-19(11-18)22(23(34)21-13-32-25(36-21)16-3-2-10-31-12-16)24(26(28,29)30)33(20)14-15-4-6-17(27)7-5-15/h2-13H,14H2,1H3
InChIKeyBPHYSYZHRFNYRT-UHFFFAOYSA-N
MW511.89 g/mol
LogP6.65
Rot. Bonds6

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

[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone (PubChem CID 67242807) has the molecular formula C26H17ClF3N3O3 and a molecular weight of 511.89 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone
PubChem CID67242807
Molecular FormulaC26H17ClF3N3O3
Molecular Weight511.89 g/mol
Exact Mass511.09
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1cnc(-c3cccnc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H17ClF3N3O3/c1-35-18-8-9-20-19(11-18)22(23(34)21-13-32-25(36-21)16-3-2-10-31-12-16)24(26(28,29)30)33(20)14-15-4-6-17(27)7-5-15/h2-13H,14H2,1H3
InChIKeyBPHYSYZHRFNYRT-UHFFFAOYSA-N
XLogP6.65
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 56.65
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-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone (CID 67242807) is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone is COc1ccc2c(c1)c(C(=O)c1cnc(-c3cccnc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone?
The InChIKey is BPHYSYZHRFNYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3O3/c1-35-18-8-9-20-19(11-18)22(23(34)21-13-32-25(36-21)16-3-2-10-31-12-16)24(26(28,29)30)33(20)14-15-4-6-17(27)7-5-15/h2-13H,14H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone has a molecular weight of 511.89 g/mol, XLogP of 6.65, 6 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-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 67242807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).