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

C35H25N4O4- — CID 118914362

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

(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate (PubChem CID 118914362) has the molecular formula C35H25N4O4- and a molecular weight of 565.61 g/mol. Its IUPAC name is (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
• PubChem CID: 118914362
• Molecular Formula: C35H25N4O4-
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.19
• IUPAC Name: (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
• SMILES: Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(/C=C/C(=O)[O-])cc23)ccn1
• InChI: InChI=1S/C35H26N4O4/c1-24-21-26(19-20-36-24)34-30-22-25(17-18-33(40)41)31(39(42)43)23-32(30)38(37-34)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-23H,1H3,(H,40,41)/p-1/b18-17+
• InChIKey: DVXJBVNJPDXYNS-ISLYRVAYSA-M
• XLogP: 5.92
• TPSA: 113.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?

The IUPAC name of (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate (CID 118914362) is (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate.

What is the SMILES notation for (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?

The canonical SMILES for (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(/C=C/C(=O)[O-])cc23)ccn1.

What is the InChIKey of (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?

The InChIKey is DVXJBVNJPDXYNS-ISLYRVAYSA-M. The full InChI is InChI=1S/C35H26N4O4/c1-24-21-26(19-20-36-24)34-30-22-25(17-18-33(40)41)31(39(42)43)23-32(30)38(37-34)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-23H,1H3,(H,40,41)/p-1/b18-17+.

What are the key properties of (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?

(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate has a molecular weight of 565.61 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate is sourced from PubChem (CID 118914362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).