tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate

C33H39F2N3O5 — CID 24762411

About tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate (PubChem CID 24762411) has the molecular formula C33H39F2N3O5 and a molecular weight of 595.69 g/mol. Its IUPAC name is tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate
• PubChem CID: 24762411
• Molecular Formula: C33H39F2N3O5
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.29
• IUPAC Name: tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)CC1
• InChI: InChI=1S/C33H39F2N3O5/c1-30(2,3)27-18-20-17-22(8-9-24(20)38(27)23-11-15-37(16-12-23)29(40)43-31(4,5)6)36-28(39)32(13-14-32)21-7-10-25-26(19-21)42-33(34,35)41-25/h7-10,17-19,23H,11-16H2,1-6H3,(H,36,39)
• InChIKey: AATQVYSJGSATMA-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate (CID 24762411) is tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)CC1.

What is the InChIKey of tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate?

The InChIKey is AATQVYSJGSATMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O5/c1-30(2,3)27-18-20-17-22(8-9-24(20)38(27)23-11-15-37(16-12-23)29(40)43-31(4,5)6)36-28(39)32(13-14-32)21-7-10-25-26(19-21)42-33(34,35)41-25/h7-10,17-19,23H,11-16H2,1-6H3,(H,36,39).

What are the key properties of tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate has a molecular weight of 595.69 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24762411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).