[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C32H27N3O5 — CID 2081132

About [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2081132) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2081132
• Molecular Formula: C32H27N3O5
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H27N3O5/c1-20-30(25-10-6-7-11-26(25)33-20)32(37)21(2)40-29(36)15-13-23-19-35(24-8-4-3-5-9-24)34-31(23)22-12-14-27-28(18-22)39-17-16-38-27/h3-15,18-19,21,33H,16-17H2,1-2H3/b15-13+/t21-/m1/s1
• InChIKey: WBAPUWATOCINRI-UACNQURRSA-N
• XLogP: 5.93
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2081132) is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is WBAPUWATOCINRI-UACNQURRSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-20-30(25-10-6-7-11-26(25)33-20)32(37)21(2)40-29(36)15-13-23-19-35(24-8-4-3-5-9-24)34-31(23)22-12-14-27-28(18-22)39-17-16-38-27/h3-15,18-19,21,33H,16-17H2,1-2H3/b15-13+/t21-/m1/s1.

What are the key properties of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 533.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2081132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).