ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate

C22H25N3O3 — CID 66858847

IUPACethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21
InChIInChI=1S/C22H25N3O3/c1-4-27-21(26)10-9-19-15(2)23-24(3)22(19)25-12-11-17-7-8-18(13-20(17)25)28-14-16-5-6-16/h7-13,16H,4-6,14H2,1-3H3/b10-9+
InChIKeyNXIOCIYHMQNTKQ-MDZDMXLPSA-N
MW379.46 g/mol
LogP4.04
Rot. Bonds7

About ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 66858847) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID66858847
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21
InChIInChI=1S/C22H25N3O3/c1-4-27-21(26)10-9-19-15(2)23-24(3)22(19)25-12-11-17-7-8-18(13-20(17)25)28-14-16-5-6-16/h7-13,16H,4-6,14H2,1-3H3/b10-9+
InChIKeyNXIOCIYHMQNTKQ-MDZDMXLPSA-N
XLogP4.04
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.04
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 (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate (CID 66858847) is ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21.
What is the InChIKey of ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is NXIOCIYHMQNTKQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-27-21(26)10-9-19-15(2)23-24(3)22(19)25-12-11-17-7-8-18(13-20(17)25)28-14-16-5-6-16/h7-13,16H,4-6,14H2,1-3H3/b10-9+.
What are the key properties of ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 379.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 66858847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).