1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

C27H27F3N4O2 — CID 142502577

About 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (PubChem CID 142502577) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
• PubChem CID: 142502577
• Molecular Formula: C27H27F3N4O2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.21
• IUPAC Name: 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
• SMILES: C=CCC1(C)C(=O)N(Cc2cc(C)nn2CC)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21
• InChI: InChI=1S/C27H27F3N4O2/c1-5-9-27(4)21-8-7-17(25(35)31-14-20-22(29)12-18(28)13-23(20)30)11-24(21)33(26(27)36)15-19-10-16(3)32-34(19)6-2/h5,7-8,10-13H,1,6,9,14-15H2,2-4H3,(H,31,35)
• InChIKey: MPXXTBXZPXANPX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The IUPAC name of 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (CID 142502577) is 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

What is the SMILES notation for 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The canonical SMILES for 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is C=CCC1(C)C(=O)N(Cc2cc(C)nn2CC)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21.

What is the InChIKey of 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The InChIKey is MPXXTBXZPXANPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-5-9-27(4)21-8-7-17(25(35)31-14-20-22(29)12-18(28)13-23(20)30)11-24(21)33(26(27)36)15-19-10-16(3)32-34(19)6-2/h5,7-8,10-13H,1,6,9,14-15H2,2-4H3,(H,31,35).

What are the key properties of 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methyl-2-oxo-3-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is sourced from PubChem (CID 142502577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).