3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one

C17H21BrN2O5S — CID 2052772

IUPAC3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCOCC3)c21
InChIInChI=1S/C17H21BrN2O5S/c1-12(21)20-4-2-13-10-14(18)11-15(17(13)20)26(23,24)9-3-16(22)19-5-7-25-8-6-19/h10-11H,2-9H2,1H3
InChIKeyNWHQASZEFGXRQQ-UHFFFAOYSA-N
MW445.34 g/mol
LogP1.38
Rot. Bonds4

About 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one

3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 2052772) has the molecular formula C17H21BrN2O5S and a molecular weight of 445.34 g/mol. Its IUPAC name is 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one
PubChem CID2052772
Molecular FormulaC17H21BrN2O5S
Molecular Weight445.34 g/mol
Exact Mass444.04
IUPAC Name3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCOCC3)c21
InChIInChI=1S/C17H21BrN2O5S/c1-12(21)20-4-2-13-10-14(18)11-15(17(13)20)26(23,24)9-3-16(22)19-5-7-25-8-6-19/h10-11H,2-9H2,1H3
InChIKeyNWHQASZEFGXRQQ-UHFFFAOYSA-N
XLogP1.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N,N-diethylpropanamide
CID 4247906
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15989963
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 4228663
1-acetyl-5-bromo-2,3-dihydroindole-7-sulfonyl chloride
CID 45156700
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
CID 15993238
1-acetyl-5-bromo-N,N-dibutyl-2,3-dihydroindole-7-sulfonamide
CID 3267786
3-(4-bromophenyl)sulfonyl-1-morpholin-4-ylpropan-1-one
CID 15997972
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)propanamide
CID 15987966
1-acetyl-5-bromo-N-(3-ethoxypropyl)-2,3-dihydroindole-7-sulfonamide
CID 126478790
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-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 4305243
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]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one (CID 2052772) is 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one is CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCOCC3)c21.
What is the InChIKey of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is NWHQASZEFGXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5S/c1-12(21)20-4-2-13-10-14(18)11-15(17(13)20)26(23,24)9-3-16(22)19-5-7-25-8-6-19/h10-11H,2-9H2,1H3.
What are the key properties of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one?
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 445.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 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]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 2052772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).