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

C22H29BrN2O4S — CID 46248517

IUPAC3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)NC1CCCCCC1
InChIInChI=1S/C22H29BrN2O4S/c23-18-13-16-9-11-25(22(27)15-7-8-15)19(16)14-20(18)30(28,29)12-10-21(26)24-17-5-3-1-2-4-6-17/h13-15,17H,1-12H2,(H,24,26)
InChIKeyVSZMLPHQEMVYQI-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.75
Rot. Bonds6

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

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide (PubChem CID 46248517) has the molecular formula C22H29BrN2O4S and a molecular weight of 497.46 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide.

Molecular Properties

Compound Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
PubChem CID46248517
Molecular FormulaC22H29BrN2O4S
Molecular Weight497.46 g/mol
Exact Mass496.10
IUPAC Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)NC1CCCCCC1
InChIInChI=1S/C22H29BrN2O4S/c23-18-13-16-9-11-25(22(27)15-7-8-15)19(16)14-20(18)30(28,29)12-10-21(26)24-17-5-3-1-2-4-6-17/h13-15,17H,1-12H2,(H,24,26)
InChIKeyVSZMLPHQEMVYQI-UHFFFAOYSA-N
XLogP3.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.75
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-cycloheptylpropanamide?
The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide (CID 46248517) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide.
What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide?
The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide is O=C(CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)NC1CCCCCC1.
What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide?
The InChIKey is VSZMLPHQEMVYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4S/c23-18-13-16-9-11-25(22(27)15-7-8-15)19(16)14-20(18)30(28,29)12-10-21(26)24-17-5-3-1-2-4-6-17/h13-15,17H,1-12H2,(H,24,26).
What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide?
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide has a molecular weight of 497.46 g/mol, XLogP of 3.75, 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-cycloheptylpropanamide is sourced from PubChem (CID 46248517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).