1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

C26H22F3N3O5 — CID 131709473

About 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (PubChem CID 131709473) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709473
• Molecular Formula: C26H22F3N3O5
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.15
• IUPAC Name: 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• SMILES: CN1C(=O)C2(CC2)c2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C26H22F3N3O5/c1-30-20-7-5-13(11-18(20)25(9-10-25)23(30)36)31-12-16(22(34)35)21(33)32(24(31)37)19-8-6-14-15(19)3-2-4-17(14)26(27,28)29/h2-5,7,11,16,19H,6,8-10,12H2,1H3,(H,34,35)/t16?,19-/m1/s1
• InChIKey: UWXWYYXIYFXWAV-LRTDYKAYSA-N
• XLogP: 3.87
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (CID 131709473) is 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is CN1C(=O)C2(CC2)c2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21.

What is the InChIKey of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The InChIKey is UWXWYYXIYFXWAV-LRTDYKAYSA-N. The full InChI is InChI=1S/C26H22F3N3O5/c1-30-20-7-5-13(11-18(20)25(9-10-25)23(30)36)31-12-16(22(34)35)21(33)32(24(31)37)19-8-6-14-15(19)3-2-4-17(14)26(27,28)29/h2-5,7,11,16,19H,6,8-10,12H2,1H3,(H,34,35)/t16?,19-/m1/s1.

What are the key properties of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 513.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).