3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide

C22H23BrN2O4S — CID 46248595

IUPAC3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1
InChIInChI=1S/C22H23BrN2O4S/c1-14-3-2-4-17(11-14)24-21(26)8-10-30(28,29)20-13-19-16(12-18(20)23)7-9-25(19)22(27)15-5-6-15/h2-4,11-13,15H,5-10H2,1H3,(H,24,26)
InChIKeyUGYAOSZYWGVFBF-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.86
Rot. Bonds6

About 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide (PubChem CID 46248595) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide
PubChem CID46248595
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1
InChIInChI=1S/C22H23BrN2O4S/c1-14-3-2-4-17(11-14)24-21(26)8-10-30(28,29)20-13-19-16(12-18(20)23)7-9-25(19)22(27)15-5-6-15/h2-4,11-13,15H,5-10H2,1H3,(H,24,26)
InChIKeyUGYAOSZYWGVFBF-UHFFFAOYSA-N
XLogP3.86
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 46248503
methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate
CID 46248537
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
CID 46248511
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
CID 46248517
3-(benzenesulfonyl)-N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propanamide
CID 110303825
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-methylphenyl)propanamide
CID 15997795
5-bromo-1-(cyclopropanecarbonyl)-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504996
5-bromo-1-(cyclopropanecarbonyl)-N-[2-(4-methylphenyl)ethyl]-2,3-dihydroindole-6-sulfonamide
CID 46374628
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-methylsulfonylpropanamide
CID 110623335
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide
CID 46506114
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-N'-(3-methylphenyl)oxamide
CID 7586652
5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504966

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide (CID 46248595) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1.
What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide?
The InChIKey is UGYAOSZYWGVFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-14-3-2-4-17(11-14)24-21(26)8-10-30(28,29)20-13-19-16(12-18(20)23)7-9-25(19)22(27)15-5-6-15/h2-4,11-13,15H,5-10H2,1H3,(H,24,26).
What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide?
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide has a molecular weight of 491.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 46248595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).