butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

C22H20F3NO4 — CID 91396140

IUPACbutan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCC(C)OC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H20F3NO4/c1-4-11(2)30-21(28)9-14-12(3)26(19-10-18(25)20(27)8-15(14)19)22(29)13-5-6-16(23)17(24)7-13/h5-8,10-11,27H,4,9H2,1-3H3
InChIKeyVHXJYMFALCXYMN-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.65
Rot. Bonds5

About butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 91396140) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID91396140
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Namebutan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCC(C)OC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H20F3NO4/c1-4-11(2)30-21(28)9-14-12(3)26(19-10-18(25)20(27)8-15(14)19)22(29)13-5-6-16(23)17(24)7-13/h5-8,10-11,27H,4,9H2,1-3H3
InChIKeyVHXJYMFALCXYMN-UHFFFAOYSA-N
XLogP4.65
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91410763
[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158982314
cyclopentyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 90925820
butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87855003
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91458818
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91308619
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
methyl 2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91513909
[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate
CID 87854276
cyclobutyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91054954

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 91396140) is butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CCC(C)OC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)cc12.
What is the InChIKey of butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is VHXJYMFALCXYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-4-11(2)30-21(28)9-14-12(3)26(19-10-18(25)20(27)8-15(14)19)22(29)13-5-6-16(23)17(24)7-13/h5-8,10-11,27H,4,9H2,1-3H3.
What are the key properties of butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 419.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 91396140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).