(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C25H24N4O3S — CID 41183606

About (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 41183606) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• PubChem CID: 41183606
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• SMILES: C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C25H24N4O3S/c1-4-13-29-24(21-14-31-19-11-7-8-12-20(19)32-21)27-28-25(29)33-16(3)23(30)22-15(2)26-18-10-6-5-9-17(18)22/h4-12,16,21,26H,1,13-14H2,2-3H3/t16-,21+/m1/s1
• InChIKey: YAELSJHFFHQUOV-IERDGZPVSA-N
• XLogP: 5.13
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The IUPAC name of (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 41183606) is (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

What is the SMILES notation for (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The canonical SMILES for (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1.

What is the InChIKey of (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The InChIKey is YAELSJHFFHQUOV-IERDGZPVSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-4-13-29-24(21-14-31-19-11-7-8-12-20(19)32-21)27-28-25(29)33-16(3)23(30)22-15(2)26-18-10-6-5-9-17(18)22/h4-12,16,21,26H,1,13-14H2,2-3H3/t16-,21+/m1/s1.

What are the key properties of (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 460.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 41183606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).