[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid

C31H36F3N3O4 — CID 68969368

About [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid

[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 68969368) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 68969368
• Molecular Formula: C31H36F3N3O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3c[nH]c5ccccc35)CC4)c2O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H35N3O2.C2HF3O2/c1-28(2)18-21-6-5-7-22(26(21)34-28)20-31-14-10-29(11-15-31)12-16-32(17-13-29)27(33)24-19-30-25-9-4-3-8-23(24)25;3-2(4,5)1(6)7/h3-9,19,30H,10-18,20H2,1-2H3;(H,6,7)
• InChIKey: SYTCQYVWFVKIAQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 85.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 68969368) is [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid is CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3c[nH]c5ccccc35)CC4)c2O1.O=C(O)C(F)(F)F.

What is the InChIKey of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is SYTCQYVWFVKIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2.C2HF3O2/c1-28(2)18-21-6-5-7-22(26(21)34-28)20-31-14-10-29(11-15-31)12-16-32(17-13-29)27(33)24-19-30-25-9-4-3-8-23(24)25;3-2(4,5)1(6)7/h3-9,19,30H,10-18,20H2,1-2H3;(H,6,7).

What are the key properties of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 571.64 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68969368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).