methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate

C36H55N3O4 — CID 22741206

About methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate

methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate (PubChem CID 22741206) has the molecular formula C36H55N3O4 and a molecular weight of 593.85 g/mol. Its IUPAC name is methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate
• PubChem CID: 22741206
• Molecular Formula: C36H55N3O4
• Molecular Weight: 593.85 g/mol
• Exact Mass: 593.42
• IUPAC Name: methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate
• SMILES: CCCCCCCCCCCCCCn1c2c(c3cc(OCC(=O)OC)c(CCCCCC#N)cc31)C(C(N)=O)CCC2
• InChI: InChI=1S/C36H55N3O4/c1-3-4-5-6-7-8-9-10-11-12-15-18-24-39-31-22-19-21-29(36(38)41)35(31)30-26-33(43-27-34(40)42-2)28(25-32(30)39)20-16-13-14-17-23-37/h25-26,29H,3-22,24,27H2,1-2H3,(H2,38,41)
• InChIKey: RXFKWTASRZVSLE-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 107.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.85
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate?

The IUPAC name of methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate (CID 22741206) is methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate is CCCCCCCCCCCCCCn1c2c(c3cc(OCC(=O)OC)c(CCCCCC#N)cc31)C(C(N)=O)CCC2.

What is the InChIKey of methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate?

The InChIKey is RXFKWTASRZVSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O4/c1-3-4-5-6-7-8-9-10-11-12-15-18-24-39-31-22-19-21-29(36(38)41)35(31)30-26-33(43-27-34(40)42-2)28(25-32(30)39)20-16-13-14-17-23-37/h25-26,29H,3-22,24,27H2,1-2H3,(H2,38,41).

What are the key properties of methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate?

methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate has a molecular weight of 593.85 g/mol, XLogP of 8.43, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate is sourced from PubChem (CID 22741206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).