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

C29H23F2N3O3 — CID 89491206

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc2cc(C3NC(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)=Cc4ccccc43)ccc2[nH]1
InChIInChI=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/h2-9,12-15,26,32-33H,10-11H2,1H3,(H,34,35)
InChIKeyFIGYULZXFZAXPI-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.64
Rot. Bonds4

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 89491206) 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)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID89491206
Molecular FormulaC29H23F2N3O3
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc2cc(C3NC(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)=Cc4ccccc43)ccc2[nH]1
InChIInChI=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/h2-9,12-15,26,32-33H,10-11H2,1H3,(H,34,35)
InChIKeyFIGYULZXFZAXPI-UHFFFAOYSA-N
XLogP5.64
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-1,2-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)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide (CID 89491206) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-1,2-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)-1,2-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)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1cc2cc(C3NC(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)=Cc4ccccc43)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)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is FIGYULZXFZAXPI-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/h2-9,12-15,26,32-33H,10-11H2,1H3,(H,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)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 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)-1,2-dihydroisoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89491206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).