ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate

C21H23N3O4 — CID 66858645

IUPACethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21
InChIInChI=1S/C21H23N3O4/c1-5-27-20(26)9-8-18-15(3)22-23(4)21(18)24-11-10-16-6-7-17(12-19(16)24)28-13-14(2)25/h6-12H,5,13H2,1-4H3/b9-8+
InChIKeyGNSSEDYPVCPXTC-CMDGGOBGSA-N
MW381.43 g/mol
LogP3.22
Rot. Bonds7

About ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate (PubChem CID 66858645) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate
PubChem CID66858645
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21
InChIInChI=1S/C21H23N3O4/c1-5-27-20(26)9-8-18-15(3)22-23(4)21(18)24-11-10-16-6-7-17(12-19(16)24)28-13-14(2)25/h6-12H,5,13H2,1-4H3/b9-8+
InChIKeyGNSSEDYPVCPXTC-CMDGGOBGSA-N
XLogP3.22
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate (CID 66858645) is ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21.
What is the InChIKey of ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is GNSSEDYPVCPXTC-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-5-27-20(26)9-8-18-15(3)22-23(4)21(18)24-11-10-16-6-7-17(12-19(16)24)28-13-14(2)25/h6-12H,5,13H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 66858645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).