2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid

C26H26F3N3O5 — CID 67044139

About 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid

2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid (PubChem CID 67044139) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid
• PubChem CID: 67044139
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCNC(=O)O
• InChI: InChI=1S/C26H26F3N3O5/c1-24(2,3)21-11-14-10-17(16(27)13-18(14)32(21)9-8-30-23(34)35)31-22(33)25(6-7-25)15-4-5-19-20(12-15)37-26(28,29)36-19/h4-5,10-13,30H,6-9H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: DNNMJPPCEFEHEZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid?

The IUPAC name of 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid (CID 67044139) is 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid.

What is the SMILES notation for 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid?

The canonical SMILES for 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCNC(=O)O.

What is the InChIKey of 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid?

The InChIKey is DNNMJPPCEFEHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-24(2,3)21-11-14-10-17(16(27)13-18(14)32(21)9-8-30-23(34)35)31-22(33)25(6-7-25)15-4-5-19-20(12-15)37-26(28,29)36-19/h4-5,10-13,30H,6-9H2,1-3H3,(H,31,33)(H,34,35).

What are the key properties of 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid?

2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid has a molecular weight of 517.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 67044139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).