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

C20H20Br2N2O4S — CID 98196599

IUPAC3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide
SMILESCC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)Nc2ccc(Br)cc2)C[C@H]1C
InChIInChI=1S/C20H20Br2N2O4S/c1-12-9-14-10-16(22)11-18(20(14)24(12)13(2)25)29(27,28)8-7-19(26)23-17-5-3-15(21)4-6-17/h3-6,10-12H,7-9H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyVKUXEROARWSKHK-GFCCVEGCSA-N
MW544.27 g/mol
LogP4.31
Rot. Bonds5

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

3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide (PubChem CID 98196599) has the molecular formula C20H20Br2N2O4S and a molecular weight of 544.27 g/mol. Its IUPAC name is 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide
PubChem CID98196599
Molecular FormulaC20H20Br2N2O4S
Molecular Weight544.27 g/mol
Exact Mass541.95
IUPAC Name3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide
SMILESCC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)Nc2ccc(Br)cc2)C[C@H]1C
InChIInChI=1S/C20H20Br2N2O4S/c1-12-9-14-10-16(22)11-18(20(14)24(12)13(2)25)29(27,28)8-7-19(26)23-17-5-3-15(21)4-6-17/h3-6,10-12H,7-9H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyVKUXEROARWSKHK-GFCCVEGCSA-N
XLogP4.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-5-bromo-N-(4-chlorophenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 3491525
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
CID 15993238
1-acetyl-5-bromo-2-methyl-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 4589801
1-acetyl-5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15991661
1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15987830
1-acetyl-5-bromo-N-(3-methoxyphenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15991662
1-[5-bromo-2-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 4136249
N-(4-bromophenyl)-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343215
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 15995295
3-(4-bromophenyl)sulfonyl-N-(4-tert-butylphenyl)propanamide
CID 56603857
1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 15992585
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylpropanamide
CID 110342560

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide?
The IUPAC name of 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide (CID 98196599) is 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide?
The canonical SMILES for 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide is CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)Nc2ccc(Br)cc2)C[C@H]1C.
What is the InChIKey of 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide?
The InChIKey is VKUXEROARWSKHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20Br2N2O4S/c1-12-9-14-10-16(22)11-18(20(14)24(12)13(2)25)29(27,28)8-7-19(26)23-17-5-3-15(21)4-6-17/h3-6,10-12H,7-9H2,1-2H3,(H,23,26)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide?
3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide has a molecular weight of 544.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 98196599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).