2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde

C29H30F2N4O2 — CID 175632293

About 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde

2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde (PubChem CID 175632293) has the molecular formula C29H30F2N4O2 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde.

Molecular Properties

• Compound Name: 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
• PubChem CID: 175632293
• Molecular Formula: C29H30F2N4O2
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
• SMILES: CCC(c1nc2ccc(-c3ccc4c(c3)CCC4N)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
• InChI: InChI=1S/C29H30F2N4O2/c1-4-24(34(2)3)28-33-23-13-10-18(17-8-11-21-19(14-17)9-12-22(21)32)15-25(23)35(28)27-20(16-36)6-5-7-26(27)37-29(30)31/h5-8,10-11,13-16,22,24,29H,4,9,12,32H2,1-3H3
• InChIKey: YYUQBGHPVNHOLT-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

The IUPAC name of 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde (CID 175632293) is 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde.

What is the SMILES notation for 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

The canonical SMILES for 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde is CCC(c1nc2ccc(-c3ccc4c(c3)CCC4N)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C.

What is the InChIKey of 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

The InChIKey is YYUQBGHPVNHOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O2/c1-4-24(34(2)3)28-33-23-13-10-18(17-8-11-21-19(14-17)9-12-22(21)32)15-25(23)35(28)27-20(16-36)6-5-7-26(27)37-29(30)31/h5-8,10-11,13-16,22,24,29H,4,9,12,32H2,1-3H3.

What are the key properties of 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde has a molecular weight of 504.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 175632293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).