1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide

C29H23F2N3O3 — CID 162564198

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 162564198) has the molecular formula C29H23F2N3O3 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 162564198
• Molecular Formula: C29H23F2N3O3
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.17
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide
• SMILES: Cc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4c3CCC=C4)ccc2[nH]1
• InChI: InChI=1S/C29H23F2N3O3/c1-16-12-19-13-18(6-8-22(19)32-16)26-21-5-3-2-4-17(21)14-25(33-26)34-27(35)28(10-11-28)20-7-9-23-24(15-20)37-29(30,31)36-23/h2,4,6-9,12-15,32H,3,5,10-11H2,1H3,(H,33,34,35)
• InChIKey: OQSZCOWJTBGTSD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide (CID 162564198) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4c3CCC=C4)ccc2[nH]1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is OQSZCOWJTBGTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O3/c1-16-12-19-13-18(6-8-22(19)32-16)26-21-5-3-2-4-17(21)14-25(33-26)34-27(35)28(10-11-28)20-7-9-23-24(15-20)37-29(30,31)36-23/h2,4,6-9,12-15,32H,3,5,10-11H2,1H3,(H,33,34,35).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-7,8-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162564198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).