(4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C25H19ClFNO4 — CID 10813498

IUPAC(4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO4/c1-15-21(14-24(29)32-19-9-7-18(27)8-10-19)22-13-20(31-2)11-12-23(22)28(15)25(30)16-3-5-17(26)6-4-16/h3-13H,14H2,1-2H3
InChIKeyWJJPVSSPVFSXLC-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.59
Rot. Bonds5

About (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

(4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 10813498) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID10813498
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name(4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO4/c1-15-21(14-24(29)32-19-9-7-18(27)8-10-19)22-13-20(31-2)11-12-23(22)28(15)25(30)16-3-5-17(26)6-4-16/h3-13H,14H2,1-2H3
InChIKeyWJJPVSSPVFSXLC-UHFFFAOYSA-N
XLogP5.59
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 10813498) is (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)Oc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is WJJPVSSPVFSXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c1-15-21(14-24(29)32-19-9-7-18(27)8-10-19)22-13-20(31-2)11-12-23(22)28(15)25(30)16-3-5-17(26)6-4-16/h3-13H,14H2,1-2H3.
What are the key properties of (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
(4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 451.88 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 10813498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).