[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C26H25N3O3 — CID 97423626

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C\C(=O)OCC(=O)c3c[nH]c4ccccc34)c2C)cc1
InChIInChI=1S/C26H25N3O3/c1-17-8-10-20(11-9-17)15-29-19(3)21(18(2)28-29)12-13-26(31)32-16-25(30)23-14-27-24-7-5-4-6-22(23)24/h4-14,27H,15-16H2,1-3H3/b13-12-
InChIKeyWTRHMMAHUQAPMC-SEYXRHQNSA-N
MW427.50 g/mol
LogP4.78
Rot. Bonds7

About [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 97423626) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID97423626
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C\C(=O)OCC(=O)c3c[nH]c4ccccc34)c2C)cc1
InChIInChI=1S/C26H25N3O3/c1-17-8-10-20(11-9-17)15-29-19(3)21(18(2)28-29)12-13-26(31)32-16-25(30)23-14-27-24-7-5-4-6-22(23)24/h4-14,27H,15-16H2,1-3H3/b13-12-
InChIKeyWTRHMMAHUQAPMC-SEYXRHQNSA-N
XLogP4.78
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16560960
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 4857375
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6179575
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6218702
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16565200
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46674967
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6212017
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 97423626) is [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C\C(=O)OCC(=O)c3c[nH]c4ccccc34)c2C)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is WTRHMMAHUQAPMC-SEYXRHQNSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-8-10-20(11-9-17)15-29-19(3)21(18(2)28-29)12-13-26(31)32-16-25(30)23-14-27-24-7-5-4-6-22(23)24/h4-14,27H,15-16H2,1-3H3/b13-12-.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 427.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 97423626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).