2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C22H23N3O5S2 — CID 24527413

IUPAC2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)ccc21
InChIInChI=1S/C22H23N3O5S2/c1-13(21(27)16-5-7-19-15(11-16)9-10-25(19)14(2)26)31-22-23-18-12-17(6-8-20(18)30-22)32(28,29)24(3)4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyCOFMGMIJZBCYSY-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.35
Rot. Bonds6

About 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 24527413) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID24527413
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)ccc21
InChIInChI=1S/C22H23N3O5S2/c1-13(21(27)16-5-7-19-15(11-16)9-10-25(19)14(2)26)31-22-23-18-12-17(6-8-20(18)30-22)32(28,29)24(3)4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyCOFMGMIJZBCYSY-UHFFFAOYSA-N
XLogP3.35
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17454497
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46644863
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 51113371
1-acetyl-N-(1-hydroxypropan-2-yl)-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 115776398
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 24634188
2-[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33346683
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one
CID 27193724
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propan-1-one
CID 42952445
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42952448
1-[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 99999439
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-6-chloro-3-(2-methylpropyl)quinazolin-4-one
CID 24527546
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 27349057

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 24527413) is 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CC(=O)N1CCc2cc(C(=O)C(C)Sc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)ccc21.
What is the InChIKey of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is COFMGMIJZBCYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-13(21(27)16-5-7-19-15(11-16)9-10-25(19)14(2)26)31-22-23-18-12-17(6-8-20(18)30-22)32(28,29)24(3)4/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 473.58 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 24527413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).