tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C29H39ClFN3O5 — CID 176845601

About tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 176845601) has the molecular formula C29H39ClFN3O5 and a molecular weight of 564.10 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 176845601
• Molecular Formula: C29H39ClFN3O5
• Molecular Weight: 564.10 g/mol
• Exact Mass: 563.26
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H39ClFN3O5/c1-29(2,3)39-28(35)33-10-13-37-15-17-38-16-14-36-12-9-32-20-23-18-25(31)19-27-26(23)8-11-34(27)21-22-4-6-24(30)7-5-22/h4-8,11,18-19,32H,9-10,12-17,20-21H2,1-3H3,(H,33,35)
• InChIKey: IHHFAWSZYHCJEO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.10
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 176845601) is tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1.

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

The InChIKey is IHHFAWSZYHCJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN3O5/c1-29(2,3)39-28(35)33-10-13-37-15-17-38-16-14-36-12-9-32-20-23-18-25(31)19-27-26(23)8-11-34(27)21-22-4-6-24(30)7-5-22/h4-8,11,18-19,32H,9-10,12-17,20-21H2,1-3H3,(H,33,35).

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

tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 564.10 g/mol, XLogP of 5.15, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176845601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).