triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium

C32H44FN4O2+ — CID 147742732

About triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium

triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium (PubChem CID 147742732) has the molecular formula C32H44FN4O2+ and a molecular weight of 535.73 g/mol. Its IUPAC name is triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium.

Molecular Properties

• Compound Name: triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
• PubChem CID: 147742732
• Molecular Formula: C32H44FN4O2+
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
• SMILES: CC[N+](CC)(CC)Cc1ccc2c(c1)N(C1CCC(C(=O)NC(C)C)CC1)/C(=N/C(=O)c1ccc(F)cc1)C2
• InChI: InChI=1S/C32H43FN4O2/c1-6-37(7-2,8-3)21-23-9-10-26-20-30(35-32(39)24-11-15-27(33)16-12-24)36(29(26)19-23)28-17-13-25(14-18-28)31(38)34-22(4)5/h9-12,15-16,19,22,25,28H,6-8,13-14,17-18,20-21H2,1-5H3/p+1/b35-30+
• InChIKey: HAQSEMWJGHMTNE-WUZYOQQESA-O
• XLogP: 5.89
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?

The IUPAC name of triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium (CID 147742732) is triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium.

What is the SMILES notation for triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?

The canonical SMILES for triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium is CC[N+](CC)(CC)Cc1ccc2c(c1)N(C1CCC(C(=O)NC(C)C)CC1)/C(=N/C(=O)c1ccc(F)cc1)C2.

What is the InChIKey of triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?

The InChIKey is HAQSEMWJGHMTNE-WUZYOQQESA-O. The full InChI is InChI=1S/C32H43FN4O2/c1-6-37(7-2,8-3)21-23-9-10-26-20-30(35-32(39)24-11-15-27(33)16-12-24)36(29(26)19-23)28-17-13-25(14-18-28)31(38)34-22(4)5/h9-12,15-16,19,22,25,28H,6-8,13-14,17-18,20-21H2,1-5H3/p+1/b35-30+.

What are the key properties of triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?

triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium has a molecular weight of 535.73 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium is sourced from PubChem (CID 147742732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).