1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C18H22N4O2S — CID 42952448

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCCc1nc(SC(C)C(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1
InChIInChI=1S/C18H22N4O2S/c1-4-5-16-19-18(21-20-16)25-11(2)17(24)14-6-7-15-13(10-14)8-9-22(15)12(3)23/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,21)
InChIKeyKXFXNHVEZLBTNK-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.03
Rot. Bonds6

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 42952448) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID42952448
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCCc1nc(SC(C)C(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1
InChIInChI=1S/C18H22N4O2S/c1-4-5-16-19-18(21-20-16)25-11(2)17(24)14-6-7-15-13(10-14)8-9-22(15)12(3)23/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,21)
InChIKeyKXFXNHVEZLBTNK-UHFFFAOYSA-N
XLogP3.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 42952448) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CCCc1nc(SC(C)C(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is KXFXNHVEZLBTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-5-16-19-18(21-20-16)25-11(2)17(24)14-6-7-15-13(10-14)8-9-22(15)12(3)23/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 358.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 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-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 42952448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).