2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol

C26H33N9O4 — CID 155624429

About 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol

2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol (PubChem CID 155624429) has the molecular formula C26H33N9O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol
• PubChem CID: 155624429
• Molecular Formula: C26H33N9O4
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.27
• IUPAC Name: 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc3[nH]ccc3c2C(C)(C)O)n1
• InChI: InChI=1S/C26H33N9O4/c1-26(2,36)23-16-9-10-27-17(16)7-8-18(23)30-24-28-15-29-25(32-24)31-19-13-21(35(37)38)20(14-22(19)39-6)34(5)12-11-33(3)4/h7-10,13-15,27,36H,11-12H2,1-6H3,(H2,28,29,30,31,32)
• InChIKey: SELYTDAPNPDDBY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 157.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol?

The IUPAC name of 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol (CID 155624429) is 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol?

The canonical SMILES for 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc3[nH]ccc3c2C(C)(C)O)n1.

What is the InChIKey of 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol?

The InChIKey is SELYTDAPNPDDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O4/c1-26(2,36)23-16-9-10-27-17(16)7-8-18(23)30-24-28-15-29-25(32-24)31-19-13-21(35(37)38)20(14-22(19)39-6)34(5)12-11-33(3)4/h7-10,13-15,27,36H,11-12H2,1-6H3,(H2,28,29,30,31,32).

What are the key properties of 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol?

2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol has a molecular weight of 535.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol is sourced from PubChem (CID 155624429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).