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

C37H45BrN4O9 — CID 90484687

IUPACbis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
SMILESC1COCCO1.C1COCCO1.CCOC(=O)c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C29H29BrN4O5.2C4H8O2/c1-3-39-29(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;2*1-2-6-4-3-5-1/h4-12,17-18H,3,13-16,19H2,1-2H3;2*1-4H2
InChIKeyOEMNNABINFTHSR-UHFFFAOYSA-N
MW769.69 g/mol
LogP5.88
Rot. Bonds8

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

bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate (PubChem CID 90484687) has the molecular formula C37H45BrN4O9 and a molecular weight of 769.69 g/mol. Its IUPAC name is bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Namebis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
PubChem CID90484687
Molecular FormulaC37H45BrN4O9
Molecular Weight769.69 g/mol
Exact Mass768.24
IUPAC Namebis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
SMILESC1COCCO1.C1COCCO1.CCOC(=O)c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C29H29BrN4O5.2C4H8O2/c1-3-39-29(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;2*1-2-6-4-3-5-1/h4-12,17-18H,3,13-16,19H2,1-2H3;2*1-4H2
InChIKeyOEMNNABINFTHSR-UHFFFAOYSA-N
XLogP5.88
TPSA127.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.69
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The IUPAC name of bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate (CID 90484687) is bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate.
What is the SMILES notation for bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The canonical SMILES for bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate is C1COCCO1.C1COCCO1.CCOC(=O)c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12.
What is the InChIKey of bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The InChIKey is OEMNNABINFTHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O5.2C4H8O2/c1-3-39-29(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;2*1-2-6-4-3-5-1/h4-12,17-18H,3,13-16,19H2,1-2H3;2*1-4H2.
What are the key properties of bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate has a molecular weight of 769.69 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate is sourced from PubChem (CID 90484687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).