1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one

C20H18N2O3S — CID 17454497

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nc4ccccc4o3)ccc21
InChIInChI=1S/C20H18N2O3S/c1-12(26-20-21-16-5-3-4-6-18(16)25-20)19(24)15-7-8-17-14(11-15)9-10-22(17)13(2)23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyBULLHBDWYZKRGQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.10
Rot. Bonds4

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one (PubChem CID 17454497) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
PubChem CID17454497
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nc4ccccc4o3)ccc21
InChIInChI=1S/C20H18N2O3S/c1-12(26-20-21-16-5-3-4-6-18(16)25-20)19(24)15-7-8-17-14(11-15)9-10-22(17)13(2)23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyBULLHBDWYZKRGQ-UHFFFAOYSA-N
XLogP4.10
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 24527413
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-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propan-1-one
CID 42952445
2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27351037
(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
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 46644254
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 24634188
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42952448
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 26201915
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one (CID 17454497) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one is CC(=O)N1CCc2cc(C(=O)C(C)Sc3nc4ccccc4o3)ccc21.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The InChIKey is BULLHBDWYZKRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12(26-20-21-16-5-3-4-6-18(16)25-20)19(24)15-7-8-17-14(11-15)9-10-22(17)13(2)23/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one has a molecular weight of 366.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 17454497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).