[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate

C25H26N6O3 — CID 134415778

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate
SMILES[H]/N=C(\N)c1ccc2c(CC(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c(C)[nH]c2c1
InChIInChI=1S/C25H26N6O3/c1-14-20(19-10-9-17(25(26)27)11-21(19)28-14)12-23(33)34-13-22(32)29-24-15(2)30-31(16(24)3)18-7-5-4-6-8-18/h4-11,28H,12-13H2,1-3H3,(H3,26,27)(H,29,32)
InChIKeyFVOAURGQNYSTPO-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.29
Rot. Bonds7

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate (PubChem CID 134415778) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate
PubChem CID134415778
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate
SMILES[H]/N=C(\N)c1ccc2c(CC(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c(C)[nH]c2c1
InChIInChI=1S/C25H26N6O3/c1-14-20(19-10-9-17(25(26)27)11-21(19)28-14)12-23(33)34-13-22(32)29-24-15(2)30-31(16(24)3)18-7-5-4-6-8-18/h4-11,28H,12-13H2,1-3H3,(H3,26,27)(H,29,32)
InChIKeyFVOAURGQNYSTPO-UHFFFAOYSA-N
XLogP3.29
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate (CID 134415778) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate is [H]/N=C(\N)c1ccc2c(CC(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c(C)[nH]c2c1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate?
The InChIKey is FVOAURGQNYSTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-14-20(19-10-9-17(25(26)27)11-21(19)28-14)12-23(33)34-13-22(32)29-24-15(2)30-31(16(24)3)18-7-5-4-6-8-18/h4-11,28H,12-13H2,1-3H3,(H3,26,27)(H,29,32).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate has a molecular weight of 458.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 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-(6-carbamimidoyl-2-methyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 134415778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).