2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

C72H59ClN12O10 — CID 90942823

About 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (PubChem CID 90942823) has the molecular formula C72H59ClN12O10 and a molecular weight of 1287.79 g/mol. Its IUPAC name is 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
• PubChem CID: 90942823
• Molecular Formula: C72H59ClN12O10
• Molecular Weight: 1287.79 g/mol
• Exact Mass: 1286.42
• IUPAC Name: 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
• SMILES: Cc1ccncc1.Nc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.O=[N+]([O-])c1ccc(CCl)cc1.O=[N+]([O-])c1ccc(Cn2ccc3ccccc32)cc1
• InChI: InChI=1S/C22H16N4O4.C22H18N4O2.C15H12N2O2.C7H6ClNO2.C6H7N/c27-21(22(28)24-16-9-11-23-12-10-16)19-14-25(20-4-2-1-3-18(19)20)13-15-5-7-17(8-6-15)26(29)30;23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;18-17(19)14-7-5-12(6-8-14)11-16-10-9-13-3-1-2-4-15(13)16;8-5-6-1-3-7(4-2-6)9(10)11;1-6-2-4-7-5-3-6/h1-12,14H,13H2,(H,23,24,28);1-12,14H,13,23H2,(H,24,25,28);1-10H,11H2;1-4H,5H2;2-5H,1H3
• InChIKey: HZCVBQCEABRSOE-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 301.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.79
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?

The IUPAC name of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (CID 90942823) is 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.

What is the SMILES notation for 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?

The canonical SMILES for 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is Cc1ccncc1.Nc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.O=[N+]([O-])c1ccc(CCl)cc1.O=[N+]([O-])c1ccc(Cn2ccc3ccccc32)cc1.

What is the InChIKey of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?

The InChIKey is HZCVBQCEABRSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4.C22H18N4O2.C15H12N2O2.C7H6ClNO2.C6H7N/c27-21(22(28)24-16-9-11-23-12-10-16)19-14-25(20-4-2-1-3-18(19)20)13-15-5-7-17(8-6-15)26(29)30;23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;18-17(19)14-7-5-12(6-8-14)11-16-10-9-13-3-1-2-4-15(13)16;8-5-6-1-3-7(4-2-6)9(10)11;1-6-2-4-7-5-3-6/h1-12,14H,13H2,(H,23,24,28);1-12,14H,13,23H2,(H,24,25,28);1-10H,11H2;1-4H,5H2;2-5H,1H3.

What are the key properties of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?

2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide has a molecular weight of 1287.79 g/mol, XLogP of 14.62, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is sourced from PubChem (CID 90942823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).