1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

C20H20F2N2O — CID 123991646

About 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (PubChem CID 123991646) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
• PubChem CID: 123991646
• Molecular Formula: C20H20F2N2O
• Molecular Weight: 342.39 g/mol
• Exact Mass: 342.15
• IUPAC Name: 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
• SMILES: NC(CC(=O)N1C=CC2C=CC=CC21)C1CCc2cc(F)c(F)cc21
• InChI: InChI=1S/C20H20F2N2O/c21-16-9-13-5-6-14(15(13)10-17(16)22)18(23)11-20(25)24-8-7-12-3-1-2-4-19(12)24/h1-4,7-10,12,14,18-19H,5-6,11,23H2
• InChIKey: XRQCAKWPJRFYNA-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.39
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The IUPAC name of 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (CID 123991646) is 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.

What is the SMILES notation for 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The canonical SMILES for 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is NC(CC(=O)N1C=CC2C=CC=CC21)C1CCc2cc(F)c(F)cc21.

What is the InChIKey of 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The InChIKey is XRQCAKWPJRFYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O/c21-16-9-13-5-6-14(15(13)10-17(16)22)18(23)11-20(25)24-8-7-12-3-1-2-4-19(12)24/h1-4,7-10,12,14,18-19H,5-6,11,23H2.

What are the key properties of 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one has a molecular weight of 342.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is sourced from PubChem (CID 123991646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).