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

C25H25N3O3 — CID 66860637

IUPACethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H25N3O3/c1-4-30-24(29)13-12-22-18(2)26-27(3)25(22)28-15-14-20-10-11-21(16-23(20)28)31-17-19-8-6-5-7-9-19/h5-16H,4,17H2,1-3H3/b13-12+
InChIKeyBOIYRPDYMXGAOE-OUKQBFOZSA-N
MW415.49 g/mol
LogP4.83
Rot. Bonds7

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

ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate (PubChem CID 66860637) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate
PubChem CID66860637
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Nameethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H25N3O3/c1-4-30-24(29)13-12-22-18(2)26-27(3)25(22)28-15-14-20-10-11-21(16-23(20)28)31-17-19-8-6-5-7-9-19/h5-16H,4,17H2,1-3H3/b13-12+
InChIKeyBOIYRPDYMXGAOE-OUKQBFOZSA-N
XLogP4.83
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.83
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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Related Compounds

ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate
CID 66858645
ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate
CID 77197942
(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66860925
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66860003
1-phenyl-6-phenylmethoxyindole
CID 22049132
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate (CID 66860637) is ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is BOIYRPDYMXGAOE-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-4-30-24(29)13-12-22-18(2)26-27(3)25(22)28-15-14-20-10-11-21(16-23(20)28)31-17-19-8-6-5-7-9-19/h5-16H,4,17H2,1-3H3/b13-12+.
What are the key properties of ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 415.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 66860637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).