3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C24H25F3N2O — CID 110497659

About 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 110497659) has the molecular formula C24H25F3N2O and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
• PubChem CID: 110497659
• Molecular Formula: C24H25F3N2O
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.19
• IUPAC Name: 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
• SMILES: C=CCn1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(C)c2cc(C(C)C)ccc21
• InChI: InChI=1S/C24H25F3N2O/c1-5-11-29-21-10-9-18(15(2)3)13-20(21)16(4)22(29)23(30)28-14-17-7-6-8-19(12-17)24(25,26)27/h5-10,12-13,15H,1,11,14H2,2-4H3,(H,28,30)
• InChIKey: LXRDBBOGTDIYJZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?

The IUPAC name of 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 110497659) is 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

What is the SMILES notation for 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?

The canonical SMILES for 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is C=CCn1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(C)c2cc(C(C)C)ccc21.

What is the InChIKey of 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?

The InChIKey is LXRDBBOGTDIYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O/c1-5-11-29-21-10-9-18(15(2)3)13-20(21)16(4)22(29)23(30)28-14-17-7-6-8-19(12-17)24(25,26)27/h5-10,12-13,15H,1,11,14H2,2-4H3,(H,28,30).

What are the key properties of 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?

3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 110497659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).