tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate

C31H37F2N3O5 — CID 91342564

About tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate

tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate (PubChem CID 91342564) has the molecular formula C31H37F2N3O5 and a molecular weight of 569.65 g/mol. Its IUPAC name is tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate
• PubChem CID: 91342564
• Molecular Formula: C31H37F2N3O5
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.27
• IUPAC Name: tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(C)(F)O5)CC3)c(F)cc21
• InChI: InChI=1S/C31H37F2N3O5/c1-28(2,3)25-15-18-14-21(20(32)17-22(18)36(25)13-12-34-27(38)41-29(4,5)6)35-26(37)31(10-11-31)19-8-9-23-24(16-19)40-30(7,33)39-23/h8-9,14-17H,10-13H2,1-7H3,(H,34,38)(H,35,37)
• InChIKey: SRKKZHIZZUJRNO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate (CID 91342564) is tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(C)(F)O5)CC3)c(F)cc21.

What is the InChIKey of tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate?

The InChIKey is SRKKZHIZZUJRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O5/c1-28(2,3)25-15-18-14-21(20(32)17-22(18)36(25)13-12-34-27(38)41-29(4,5)6)35-26(37)31(10-11-31)19-8-9-23-24(16-19)40-30(7,33)39-23/h8-9,14-17H,10-13H2,1-7H3,(H,34,38)(H,35,37).

What are the key properties of tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate?

tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate has a molecular weight of 569.65 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-tert-butyl-6-fluoro-5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]ethyl]carbamate is sourced from PubChem (CID 91342564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).