ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate

C19H23N3O3 — CID 77198021

IUPACethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)nn(C)c1N1CCc2ccc(OC)cc21
InChIInChI=1S/C19H23N3O3/c1-5-25-18(23)9-8-16-13(2)20-21(3)19(16)22-11-10-14-6-7-15(24-4)12-17(14)22/h6-9,12H,5,10-11H2,1-4H3
InChIKeyYGFUZILVCYQBDW-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate

ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 77198021) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID77198021
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)nn(C)c1N1CCc2ccc(OC)cc21
InChIInChI=1S/C19H23N3O3/c1-5-25-18(23)9-8-16-13(2)20-21(3)19(16)22-11-10-14-6-7-15(24-4)12-17(14)22/h6-9,12H,5,10-11H2,1-4H3
InChIKeyYGFUZILVCYQBDW-UHFFFAOYSA-N
XLogP3.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (CID 77198021) is ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is CCOC(=O)C=Cc1c(C)nn(C)c1N1CCc2ccc(OC)cc21.
What is the InChIKey of ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is YGFUZILVCYQBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-5-25-18(23)9-8-16-13(2)20-21(3)19(16)22-11-10-14-6-7-15(24-4)12-17(14)22/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 341.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 77198021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).