ethyl 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-carboxylate

C28H26F3N3O5 — CID 131709339

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 131709339) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

• Compound Name: ethyl 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-carboxylate
• PubChem CID: 131709339
• Molecular Formula: C28H26F3N3O5
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.18
• IUPAC Name: ethyl 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-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)C2(CC2)C(=O)N3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
• InChI: InChI=1S/C28H26F3N3O5/c1-3-39-24(36)18-14-33(15-7-9-22-20(13-15)27(11-12-27)25(37)32(22)2)26(38)34(23(18)35)21-10-8-16-17(21)5-4-6-19(16)28(29,30)31/h4-7,9,13,18,21H,3,8,10-12,14H2,1-2H3/t18?,21-/m1/s1
• InChIKey: PSGZIETUSJQVKO-BDPMCISCSA-N
• XLogP: 4.35
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?

The IUPAC name of ethyl 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-carboxylate (CID 131709339) is ethyl 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-carboxylate.

What is the SMILES notation for ethyl 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-carboxylate?

The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)C2(CC2)C(=O)N3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.

What is the InChIKey of ethyl 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-carboxylate?

The InChIKey is PSGZIETUSJQVKO-BDPMCISCSA-N. The full InChI is InChI=1S/C28H26F3N3O5/c1-3-39-24(36)18-14-33(15-7-9-22-20(13-15)27(11-12-27)25(37)32(22)2)26(38)34(23(18)35)21-10-8-16-17(21)5-4-6-19(16)28(29,30)31/h4-7,9,13,18,21H,3,8,10-12,14H2,1-2H3/t18?,21-/m1/s1.

What are the key properties of ethyl 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-carboxylate?

ethyl 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-carboxylate has a molecular weight of 541.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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-carboxylate is sourced from PubChem (CID 131709339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).