1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide

C40H41F3N2O6 — CID 139455133

About 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 139455133) has the molecular formula C40H41F3N2O6 and a molecular weight of 702.77 g/mol. Its IUPAC name is 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 139455133
• Molecular Formula: C40H41F3N2O6
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.29
• IUPAC Name: 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)(COCc1ccccc1)c1cc2cc(NC(=O)C3(C4C=CC5=C(C4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)COCc1ccccc1
• InChI: InChI=1S/C40H41F3N2O6/c1-38(2,25-49-23-27-11-7-4-8-12-27)36-18-28-17-32(31(41)20-33(28)45(36)21-30(46)24-48-22-26-9-5-3-6-10-26)44-37(47)39(15-16-39)29-13-14-34-35(19-29)51-40(42,43)50-34/h3-14,17-18,20,29-30,46H,15-16,19,21-25H2,1-2H3,(H,44,47)/t29?,30-/m1/s1
• InChIKey: QMMKXSNKAMWNEA-BDCODIICSA-N
• XLogP: 7.96
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide (CID 139455133) is 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide is CC(C)(COCc1ccccc1)c1cc2cc(NC(=O)C3(C4C=CC5=C(C4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)COCc1ccccc1.

What is the InChIKey of 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is QMMKXSNKAMWNEA-BDCODIICSA-N. The full InChI is InChI=1S/C40H41F3N2O6/c1-38(2,25-49-23-27-11-7-4-8-12-27)36-18-28-17-32(31(41)20-33(28)45(36)21-30(46)24-48-22-26-9-5-3-6-10-26)44-37(47)39(15-16-39)29-13-14-34-35(19-29)51-40(42,43)50-34/h3-14,17-18,20,29-30,46H,15-16,19,21-25H2,1-2H3,(H,44,47)/t29?,30-/m1/s1.

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

1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 702.77 g/mol, XLogP of 7.96, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139455133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).