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

C19H25BrN2O4S — CID 46248511

IUPAC3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1
InChIInChI=1S/C19H25BrN2O4S/c1-3-12(2)21-18(23)7-9-27(25,26)17-11-16-14(10-15(17)20)6-8-22(16)19(24)13-4-5-13/h10-13H,3-9H2,1-2H3,(H,21,23)
InChIKeyXLDOEKBKHBYYDD-UHFFFAOYSA-N
MW457.39 g/mol
LogP2.83
Rot. Bonds7

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

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide (PubChem CID 46248511) has the molecular formula C19H25BrN2O4S and a molecular weight of 457.39 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
PubChem CID46248511
Molecular FormulaC19H25BrN2O4S
Molecular Weight457.39 g/mol
Exact Mass456.07
IUPAC Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1
InChIInChI=1S/C19H25BrN2O4S/c1-3-12(2)21-18(23)7-9-27(25,26)17-11-16-14(10-15(17)20)6-8-22(16)19(24)13-4-5-13/h10-13H,3-9H2,1-2H3,(H,21,23)
InChIKeyXLDOEKBKHBYYDD-UHFFFAOYSA-N
XLogP2.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide (CID 46248511) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1.
What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide?
The InChIKey is XLDOEKBKHBYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O4S/c1-3-12(2)21-18(23)7-9-27(25,26)17-11-16-14(10-15(17)20)6-8-22(16)19(24)13-4-5-13/h10-13H,3-9H2,1-2H3,(H,21,23).
What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide?
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide has a molecular weight of 457.39 g/mol, XLogP of 2.83, 7 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-butan-2-ylpropanamide is sourced from PubChem (CID 46248511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).