tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate

C31H33F3N4O5 — CID 68967479

About tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate (PubChem CID 68967479) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate
• PubChem CID: 68967479
• Molecular Formula: C31H33F3N4O5
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.24
• IUPAC Name: tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate
• SMILES: CC(C)Oc1ccc(-n2c(C(=O)NCCNC(=O)OC(C)(C)C)cc3cc(Oc4ccc(C(F)(F)F)cn4)ccc32)cc1
• InChI: InChI=1S/C31H33F3N4O5/c1-19(2)41-23-9-7-22(8-10-23)38-25-12-11-24(42-27-13-6-21(18-37-27)31(32,33)34)16-20(25)17-26(38)28(39)35-14-15-36-29(40)43-30(3,4)5/h6-13,16-19H,14-15H2,1-5H3,(H,35,39)(H,36,40)
• InChIKey: ZYJIQTPTCHTAOI-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	6.88
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-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate (CID 68967479) is tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate is CC(C)Oc1ccc(-n2c(C(=O)NCCNC(=O)OC(C)(C)C)cc3cc(Oc4ccc(C(F)(F)F)cn4)ccc32)cc1.

What is the InChIKey of tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate?

The InChIKey is ZYJIQTPTCHTAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O5/c1-19(2)41-23-9-7-22(8-10-23)38-25-12-11-24(42-27-13-6-21(18-37-27)31(32,33)34)16-20(25)17-26(38)28(39)35-14-15-36-29(40)43-30(3,4)5/h6-13,16-19H,14-15H2,1-5H3,(H,35,39)(H,36,40).

What are the key properties of tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 598.62 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 68967479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).