1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide

C26H27F3N2O5 — CID 24762646

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 24762646) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 24762646
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)(CCO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCO
• InChI: InChI=1S/C26H27F3N2O5/c1-24(2,7-9-32)22-12-15-11-18(17(27)14-19(15)31(22)8-10-33)30-23(34)25(5-6-25)16-3-4-20-21(13-16)36-26(28,29)35-20/h3-4,11-14,32-33H,5-10H2,1-2H3,(H,30,34)
• InChIKey: RGWOFMAYXMBLFA-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 92.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• 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 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide (CID 24762646) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide is CC(C)(CCO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCO.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is RGWOFMAYXMBLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-24(2,7-9-32)22-12-15-11-18(17(27)14-19(15)31(22)8-10-33)30-23(34)25(5-6-25)16-3-4-20-21(13-16)36-26(28,29)35-20/h3-4,11-14,32-33H,5-10H2,1-2H3,(H,30,34).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24762646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).