3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid

C29H32F3N5O4 — CID 44530475

About 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid

3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 44530475) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 44530475
• Molecular Formula: C29H32F3N5O4
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.24
• IUPAC Name: 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc2[nH]cc(CN3CCC4(CC3)CN(CCNCc3ccccc3)C(=O)CO4)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N5O2.C2HF3O2/c28-15-22-6-7-25-24(14-22)23(17-30-25)18-31-11-8-27(9-12-31)20-32(26(33)19-34-27)13-10-29-16-21-4-2-1-3-5-21;3-2(4,5)1(6)7/h1-7,14,17,29-30H,8-13,16,18-20H2;(H,6,7)
• InChIKey: RXZSRKBYJBZRHB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 121.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 44530475) is 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2[nH]cc(CN3CCC4(CC3)CN(CCNCc3ccccc3)C(=O)CO4)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is RXZSRKBYJBZRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C2HF3O2/c28-15-22-6-7-25-24(14-22)23(17-30-25)18-31-11-8-27(9-12-31)20-32(26(33)19-34-27)13-10-29-16-21-4-2-1-3-5-21;3-2(4,5)1(6)7/h1-7,14,17,29-30H,8-13,16,18-20H2;(H,6,7).

What are the key properties of 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid?

3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 571.60 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).