methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate

C26H29N7O5 — CID 155176420

About methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate

methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate (PubChem CID 155176420) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
• PubChem CID: 155176420
• Molecular Formula: C26H29N7O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
• SMILES: COC(=O)c1cccc2c(-c3ccnc(Nc4cc([N+](=O)[O-])c(N(C)CCN(C)C)cc4OC)n3)c[nH]c12
• InChI: InChI=1S/C26H29N7O5/c1-31(2)11-12-32(3)21-14-23(37-4)20(13-22(21)33(35)36)30-26-27-10-9-19(29-26)18-15-28-24-16(18)7-6-8-17(24)25(34)38-5/h6-10,13-15,28H,11-12H2,1-5H3,(H,27,29,30)
• InChIKey: KYSDCXTZKNEUER-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 138.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate?

The IUPAC name of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate (CID 155176420) is methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate.

What is the SMILES notation for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate?

The canonical SMILES for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate is COC(=O)c1cccc2c(-c3ccnc(Nc4cc([N+](=O)[O-])c(N(C)CCN(C)C)cc4OC)n3)c[nH]c12.

What is the InChIKey of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate?

The InChIKey is KYSDCXTZKNEUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-31(2)11-12-32(3)21-14-23(37-4)20(13-22(21)33(35)36)30-26-27-10-9-19(29-26)18-15-28-24-16(18)7-6-8-17(24)25(34)38-5/h6-10,13-15,28H,11-12H2,1-5H3,(H,27,29,30).

What are the key properties of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate?

methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate is sourced from PubChem (CID 155176420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).