N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C26H27F3N2O5 — CID 24762902

About N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24762902) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 24762902
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc(F)c2n1CC(O)CO
• InChI: InChI=1S/C26H27F3N2O5/c1-24(2,3)21-9-14-8-16(11-18(27)22(14)31(21)12-17(33)13-32)30-23(34)25(6-7-25)15-4-5-19-20(10-15)36-26(28,29)35-19/h4-5,8-11,17,32-33H,6-7,12-13H2,1-3H3,(H,30,34)
• InChIKey: WZBULTLELZABNE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 92.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24762902) is N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc(F)c2n1CC(O)CO.

What is the InChIKey of N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is WZBULTLELZABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-24(2,3)21-9-14-8-16(11-18(27)22(14)31(21)12-17(33)13-32)30-23(34)25(6-7-25)15-4-5-19-20(10-15)36-26(28,29)35-19/h4-5,8-11,17,32-33H,6-7,12-13H2,1-3H3,(H,30,34).

What are the key properties of N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24762902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).