1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)

C62H66Br2N8O12 — CID 175666889

About 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)

1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate) (PubChem CID 175666889) has the molecular formula C62H66Br2N8O12 and a molecular weight of 1275.06 g/mol. Its IUPAC name is 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate).

Molecular Properties

• Compound Name: 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)
• PubChem CID: 175666889
• Molecular Formula: C62H66Br2N8O12
• Molecular Weight: 1275.06 g/mol
• Exact Mass: 1272.32
• IUPAC Name: 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)
• SMILES: C1COCCO1.CCOC(=O)c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12.CCOC(=O)c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
• InChI: InChI=1S/2C29H29BrN4O5.C4H8O2/c2*1-3-39-29(35)28-23-17-27(38-2)24(30)18-25(23)33(21-7-5-4-6-8-21)26(28)19-31-13-15-32(16-14-31)20-9-11-22(12-10-20)34(36)37;1-2-6-4-3-5-1/h2*4-12,17-18H,3,13-16,19H2,1-2H3;1-4H2
• InChIKey: ZBSJWIWLOBDWGT-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 198.62 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.06
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)?

The IUPAC name of 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate) (CID 175666889) is 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate).

What is the SMILES notation for 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)?

The canonical SMILES for 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate) is C1COCCO1.CCOC(=O)c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12.CCOC(=O)c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12.

What is the InChIKey of 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)?

The InChIKey is ZBSJWIWLOBDWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29BrN4O5.C4H8O2/c2*1-3-39-29(35)28-23-17-27(38-2)24(30)18-25(23)33(21-7-5-4-6-8-21)26(28)19-31-13-15-32(16-14-31)20-9-11-22(12-10-20)34(36)37;1-2-6-4-3-5-1/h2*4-12,17-18H,3,13-16,19H2,1-2H3;1-4H2.

What are the key properties of 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)?

1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate) has a molecular weight of 1275.06 g/mol, XLogP of 11.65, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate) is sourced from PubChem (CID 175666889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).