[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate

C23H22F3NO5 — CID 69485648

IUPAC[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate
SMILESCOc1c(F)cc2c(c(OC(C)=O)c(C)n2C(=O)c2ccc(OC(F)F)cc2)c1C(C)C
InChIInChI=1S/C23H22F3NO5/c1-11(2)18-19-17(10-16(24)21(18)30-5)27(12(3)20(19)31-13(4)28)22(29)14-6-8-15(9-7-14)32-23(25)26/h6-11,23H,1-5H3
InChIKeyIZOMAGZWVJWAHV-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.44
Rot. Bonds6

About [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate

[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate (PubChem CID 69485648) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate.

Molecular Properties

Compound Name[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate
PubChem CID69485648
Molecular FormulaC23H22F3NO5
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Name[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate
SMILESCOc1c(F)cc2c(c(OC(C)=O)c(C)n2C(=O)c2ccc(OC(F)F)cc2)c1C(C)C
InChIInChI=1S/C23H22F3NO5/c1-11(2)18-19-17(10-16(24)21(18)30-5)27(12(3)20(19)31-13(4)28)22(29)14-6-8-15(9-7-14)32-23(25)26/h6-11,23H,1-5H3
InChIKeyIZOMAGZWVJWAHV-UHFFFAOYSA-N
XLogP5.44
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate?
The IUPAC name of [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate (CID 69485648) is [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate.
What is the SMILES notation for [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate?
The canonical SMILES for [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate is COc1c(F)cc2c(c(OC(C)=O)c(C)n2C(=O)c2ccc(OC(F)F)cc2)c1C(C)C.
What is the InChIKey of [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate?
The InChIKey is IZOMAGZWVJWAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-11(2)18-19-17(10-16(24)21(18)30-5)27(12(3)20(19)31-13(4)28)22(29)14-6-8-15(9-7-14)32-23(25)26/h6-11,23H,1-5H3.
What are the key properties of [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate?
[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate has a molecular weight of 449.43 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate is sourced from PubChem (CID 69485648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).