3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide

C21H23FN2O4S — CID 20914890

IUPAC3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)Nc3ccc(C)c(F)c3)ccc21
InChIInChI=1S/C21H23FN2O4S/c1-13-4-5-17(12-19(13)22)23-21(26)10-14(2)29(27,28)18-6-7-20-16(11-18)8-9-24(20)15(3)25/h4-7,11-12,14H,8-10H2,1-3H3,(H,23,26)
InChIKeyIUYIALRLVPHKIK-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.23
Rot. Bonds5

About 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide

3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide (PubChem CID 20914890) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide
PubChem CID20914890
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)Nc3ccc(C)c(F)c3)ccc21
InChIInChI=1S/C21H23FN2O4S/c1-13-4-5-17(12-19(13)22)23-21(26)10-14(2)29(27,28)18-6-7-20-16(11-18)8-9-24(20)15(3)25/h4-7,11-12,14H,8-10H2,1-3H3,(H,23,26)
InChIKeyIUYIALRLVPHKIK-UHFFFAOYSA-N
XLogP3.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-chloro-4-fluorophenyl)butanamide
CID 46276873
(3R)-N-(4-acetamidophenyl)-3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]butanamide
CID 92742849
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-chloro-2-methylphenyl)butanamide
CID 20914862
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-methoxyphenyl)butanamide
CID 20914857
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2-chlorophenyl)butanamide
CID 46276882
(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide
CID 92708697
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 53124723
(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
CID 92708715
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-bromoacetamide
CID 63679851
1-(3-fluoro-4-methylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389850
(3S)-3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)butanamide
CID 92742806
1-acetyl-N-(3-aminobutyl)-2,3-dihydroindole-5-sulfonamide
CID 63253957

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide?
The IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide (CID 20914890) is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide is CC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)Nc3ccc(C)c(F)c3)ccc21.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide?
The InChIKey is IUYIALRLVPHKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-13-4-5-17(12-19(13)22)23-21(26)10-14(2)29(27,28)18-6-7-20-16(11-18)8-9-24(20)15(3)25/h4-7,11-12,14H,8-10H2,1-3H3,(H,23,26).
What are the key properties of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide?
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide has a molecular weight of 418.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide is sourced from PubChem (CID 20914890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).