[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C25H23FN2O5S — CID 42968607

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H23FN2O5S/c1-16-14-18-8-3-6-13-23(18)28(16)34(31,32)20-10-7-9-19(15-20)25(30)33-17(2)24(29)27-22-12-5-4-11-21(22)26/h3-13,15-17H,14H2,1-2H3,(H,27,29)
InChIKeyBOMKHNLZQAIZMR-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.15
Rot. Bonds6

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 42968607) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID42968607
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H23FN2O5S/c1-16-14-18-8-3-6-13-23(18)28(16)34(31,32)20-10-7-9-19(15-20)25(30)33-17(2)24(29)27-22-12-5-4-11-21(22)26/h3-13,15-17H,14H2,1-2H3,(H,27,29)
InChIKeyBOMKHNLZQAIZMR-UHFFFAOYSA-N
XLogP4.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate with MolForge

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46626026
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 98295833
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2638069
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42973924
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46626028
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46625677
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 5227782
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42963889
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 42968607) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is BOMKHNLZQAIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c1-16-14-18-8-3-6-13-23(18)28(16)34(31,32)20-10-7-9-19(15-20)25(30)33-17(2)24(29)27-22-12-5-4-11-21(22)26/h3-13,15-17H,14H2,1-2H3,(H,27,29).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 482.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 42968607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).