dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate

C45H53ClN4O10 — CID 166155175

IUPACdimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(CCOCCCn2c(C(=O)OC(C)(C)C)c(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)nn(C)c4C)c32)cc([N+](=O)[O-])c1C(=O)OC
InChIInChI=1S/C45H53ClN4O10/c1-26-22-31(23-27(2)39(26)46)59-20-12-16-33-32-14-11-15-34(37-28(3)47-48(8)29(37)4)40(32)49(41(33)44(53)60-45(5,6)7)18-13-19-58-21-17-30-24-35(42(51)56-9)38(43(52)57-10)36(25-30)50(54)55/h11,14-15,22-25H,12-13,16-21H2,1-10H3
InChIKeyAORVAZIWGRVHCL-UHFFFAOYSA-N
MW845.39 g/mol
LogP9.03
Rot. Bonds17

About dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate

dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate (PubChem CID 166155175) has the molecular formula C45H53ClN4O10 and a molecular weight of 845.39 g/mol. Its IUPAC name is dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate
PubChem CID166155175
Molecular FormulaC45H53ClN4O10
Molecular Weight845.39 g/mol
Exact Mass844.35
IUPAC Namedimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(CCOCCCn2c(C(=O)OC(C)(C)C)c(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)nn(C)c4C)c32)cc([N+](=O)[O-])c1C(=O)OC
InChIInChI=1S/C45H53ClN4O10/c1-26-22-31(23-27(2)39(26)46)59-20-12-16-33-32-14-11-15-34(37-28(3)47-48(8)29(37)4)40(32)49(41(33)44(53)60-45(5,6)7)18-13-19-58-21-17-30-24-35(42(51)56-9)38(43(52)57-10)36(25-30)50(54)55/h11,14-15,22-25H,12-13,16-21H2,1-10H3
InChIKeyAORVAZIWGRVHCL-UHFFFAOYSA-N
XLogP9.03
TPSA163.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.39
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate (CID 166155175) is dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate is COC(=O)c1cc(CCOCCCn2c(C(=O)OC(C)(C)C)c(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)nn(C)c4C)c32)cc([N+](=O)[O-])c1C(=O)OC.
What is the InChIKey of dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate?
The InChIKey is AORVAZIWGRVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN4O10/c1-26-22-31(23-27(2)39(26)46)59-20-12-16-33-32-14-11-15-34(37-28(3)47-48(8)29(37)4)40(32)49(41(33)44(53)60-45(5,6)7)18-13-19-58-21-17-30-24-35(42(51)56-9)38(43(52)57-10)36(25-30)50(54)55/h11,14-15,22-25H,12-13,16-21H2,1-10H3.
What are the key properties of dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate?
dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate has a molecular weight of 845.39 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrobenzene-1,2-dicarboxylate is sourced from PubChem (CID 166155175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).