[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate

C25H26N4O3 — CID 134405495

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)n(C)c2ccccc12
InChIInChI=1S/C25H26N4O3/c1-16-25(18(3)29(27-16)19-10-6-5-7-11-19)26-23(30)15-32-24(31)14-21-17(2)28(4)22-13-9-8-12-20(21)22/h5-13H,14-15H2,1-4H3,(H,26,30)
InChIKeyYQQYWTUSEZLIHS-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.01
Rot. Bonds6

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate (PubChem CID 134405495) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate
PubChem CID134405495
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)n(C)c2ccccc12
InChIInChI=1S/C25H26N4O3/c1-16-25(18(3)29(27-16)19-10-6-5-7-11-19)26-23(30)15-32-24(31)14-21-17(2)28(4)22-13-9-8-12-20(21)22/h5-13H,14-15H2,1-4H3,(H,26,30)
InChIKeyYQQYWTUSEZLIHS-UHFFFAOYSA-N
XLogP4.01
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)amino)-2-oxoethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38335241
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate
CID 134415778
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-methylindol-1-yl)acetate
CID 41583852
CID 134415837
CID 134415837
2-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)amino)-2-oxoethyl 2-(5-ethynyl-2-methyl-1H-indol-3-yl)acetate
CID 137701230
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(5-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate
CID 145964839
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-ethynyl-2-methyl-1H-indol-3-yl)acetate
CID 145964989
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-methyl-1H-pyrrolo[3,2-c]pyridin-3-yl)acetate
CID 145966695
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)acetate
CID 145974663
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(5-chloro-2-methyl-1H-indol-3-yl)acetate
CID 145975239
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-ethynyl-1H-indol-3-yl)acetate
CID 145977795
2-[1-[[4-[(1,3-Dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 86766356

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate (CID 134405495) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)n(C)c2ccccc12.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate?
The InChIKey is YQQYWTUSEZLIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-25(18(3)29(27-16)19-10-6-5-7-11-19)26-23(30)15-32-24(31)14-21-17(2)28(4)22-13-9-8-12-20(21)22/h5-13H,14-15H2,1-4H3,(H,26,30).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate has a molecular weight of 430.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,2-dimethylindol-3-yl)acetate is sourced from PubChem (CID 134405495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).