tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate

C27H34ClFN2O4 — CID 176845472

About tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate (PubChem CID 176845472) has the molecular formula C27H34ClFN2O4 and a molecular weight of 505.03 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
• PubChem CID: 176845472
• Molecular Formula: C27H34ClFN2O4
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.22
• IUPAC Name: tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C27H34ClFN2O4/c1-27(2,3)35-26(32)9-12-33-14-15-34-13-10-30-18-21-16-23(29)17-25-24(21)8-11-31(25)19-20-4-6-22(28)7-5-20/h4-8,11,16-17,30H,9-10,12-15,18-19H2,1-3H3
• InChIKey: FOOUBBTXZUXUCM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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 tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate (CID 176845472) is tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?

The InChIKey is FOOUBBTXZUXUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN2O4/c1-27(2,3)35-26(32)9-12-33-14-15-34-13-10-30-18-21-16-23(29)17-25-24(21)8-11-31(25)19-20-4-6-22(28)7-5-20/h4-8,11,16-17,30H,9-10,12-15,18-19H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate has a molecular weight of 505.03 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176845472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).