ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde

C46H55F3N8O6 — CID 169214977

About ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde

ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 169214977) has the molecular formula C46H55F3N8O6 and a molecular weight of 872.99 g/mol. Its IUPAC name is ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde
• PubChem CID: 169214977
• Molecular Formula: C46H55F3N8O6
• Molecular Weight: 872.99 g/mol
• Exact Mass: 872.42
• IUPAC Name: ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde
• SMILES: CCOC(=O)Cn1cc(NC(=O)c2cccc3c2ccn3CCCNCC2CCCCC2)ccc1=O.CNc1cc2cn[nH]c2cc1C(C)(C)O.O=Cc1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C28H36N4O4.C11H15N3O.C7H4F3NO/c1-2-36-27(34)20-32-19-22(12-13-26(32)33)30-28(35)24-10-6-11-25-23(24)14-17-31(25)16-7-15-29-18-21-8-4-3-5-9-21;1-11(2,15)8-5-9-7(6-13-14-9)4-10(8)12-3;8-7(9,10)6-3-1-2-5(4-12)11-6/h6,10-14,17,19,21,29H,2-5,7-9,15-16,18,20H2,1H3,(H,30,35);4-6,12,15H,1-3H3,(H,13,14);1-4H
• InChIKey: CWIZDMMLLLNYMA-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 185.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.99
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde?

The IUPAC name of ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde (CID 169214977) is ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde.

What is the SMILES notation for ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde?

The canonical SMILES for ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde is CCOC(=O)Cn1cc(NC(=O)c2cccc3c2ccn3CCCNCC2CCCCC2)ccc1=O.CNc1cc2cn[nH]c2cc1C(C)(C)O.O=Cc1cccc(C(F)(F)F)n1.

What is the InChIKey of ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde?

The InChIKey is CWIZDMMLLLNYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4.C11H15N3O.C7H4F3NO/c1-2-36-27(34)20-32-19-22(12-13-26(32)33)30-28(35)24-10-6-11-25-23(24)14-17-31(25)16-7-15-29-18-21-8-4-3-5-9-21;1-11(2,15)8-5-9-7(6-13-14-9)4-10(8)12-3;8-7(9,10)6-3-1-2-5(4-12)11-6/h6,10-14,17,19,21,29H,2-5,7-9,15-16,18,20H2,1H3,(H,30,35);4-6,12,15H,1-3H3,(H,13,14);1-4H.

What are the key properties of ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde?

ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 872.99 g/mol, XLogP of 7.92, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 169214977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).