methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate

C36H28N4O4 — CID 118924537

IUPACmethyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(-c3ccnc(C)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C36H28N4O4/c1-25-22-27(20-21-37-25)35-31-23-26(18-19-34(41)44-2)32(40(42)43)24-33(31)39(38-35)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-24H,1-2H3/b19-18+
InChIKeyVKXDGUQEUKNTNO-VHEBQXMUSA-N
MW580.64 g/mol
LogP7.34
Rot. Bonds8

About methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate

methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate (PubChem CID 118924537) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
PubChem CID118924537
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Namemethyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(-c3ccnc(C)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C36H28N4O4/c1-25-22-27(20-21-37-25)35-31-23-26(18-19-34(41)44-2)32(40(42)43)24-33(31)39(38-35)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-24H,1-2H3/b19-18+
InChIKeyVKXDGUQEUKNTNO-VHEBQXMUSA-N
XLogP7.34
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate (CID 118924537) is methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate is COC(=O)/C=C/c1cc2c(-c3ccnc(C)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
The InChIKey is VKXDGUQEUKNTNO-VHEBQXMUSA-N. The full InChI is InChI=1S/C36H28N4O4/c1-25-22-27(20-21-37-25)35-31-23-26(18-19-34(41)44-2)32(40(42)43)24-33(31)39(38-35)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-24H,1-2H3/b19-18+.
What are the key properties of methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate has a molecular weight of 580.64 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate is sourced from PubChem (CID 118924537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).