3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide

C20H21BrN2O5S — CID 15993238

IUPAC3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1
InChIInChI=1S/C20H21BrN2O5S/c1-13(24)23-9-7-14-11-15(21)12-18(20(14)23)29(26,27)10-8-19(25)22-16-3-5-17(28-2)6-4-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
InChIKeyPRYTZTDHTUZPPG-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.17
Rot. Bonds6

About 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide

3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 15993238) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
PubChem CID15993238
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1
InChIInChI=1S/C20H21BrN2O5S/c1-13(24)23-9-7-14-11-15(21)12-18(20(14)23)29(26,27)10-8-19(25)22-16-3-5-17(28-2)6-4-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
InChIKeyPRYTZTDHTUZPPG-UHFFFAOYSA-N
XLogP3.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 15995295
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15989963
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N,N-diethylpropanamide
CID 4247906
3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide
CID 98196599
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)propanamide
CID 15987966
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one
CID 2052772
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide
CID 4175791
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 4274945
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 4305243
1-acetyl-5-bromo-2,3-dihydroindole-7-sulfonyl chloride
CID 45156700
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-(4-methoxyphenoxy)propanamide
CID 24637691
1-(5-bromo-7-methoxy-2,3-dihydroindol-1-yl)ethanone
CID 82379295

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide (CID 15993238) is 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1.
What is the InChIKey of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is PRYTZTDHTUZPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-13(24)23-9-7-14-11-15(21)12-18(20(14)23)29(26,27)10-8-19(25)22-16-3-5-17(28-2)6-4-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25).
What are the key properties of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide?
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 481.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 15993238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).