3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide

C25H31ClFN5O2 — CID 158420580

About 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide

3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide (PubChem CID 158420580) has the molecular formula C25H31ClFN5O2 and a molecular weight of 488.01 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
• PubChem CID: 158420580
• Molecular Formula: C25H31ClFN5O2
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.22
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
• SMILES: CCCN(C)Cc1ccc2c(c1)C[C@H](CN=C(N)N)[C@H]2NC(=O)C(=O)Cc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C25H31ClFN5O2/c1-3-8-32(2)14-16-4-6-19-17(9-16)12-18(13-30-25(28)29)23(19)31-24(34)22(33)11-15-5-7-20(26)21(27)10-15/h4-7,9-10,18,23H,3,8,11-14H2,1-2H3,(H,31,34)(H4,28,29,30)/t18-,23-/m1/s1
• InChIKey: HALCKMLZAALKQA-WZONZLPQSA-N
• XLogP: 2.74
• TPSA: 113.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?

The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide (CID 158420580) is 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide.

What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?

The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide is CCCN(C)Cc1ccc2c(c1)C[C@H](CN=C(N)N)[C@H]2NC(=O)C(=O)Cc1ccc(Cl)c(F)c1.

What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?

The InChIKey is HALCKMLZAALKQA-WZONZLPQSA-N. The full InChI is InChI=1S/C25H31ClFN5O2/c1-3-8-32(2)14-16-4-6-19-17(9-16)12-18(13-30-25(28)29)23(19)31-24(34)22(33)11-15-5-7-20(26)21(27)10-15/h4-7,9-10,18,23H,3,8,11-14H2,1-2H3,(H,31,34)(H4,28,29,30)/t18-,23-/m1/s1.

What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?

3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide has a molecular weight of 488.01 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide is sourced from PubChem (CID 158420580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).