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

C35H26N4O4 — CID 118914361

IUPAC(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(/C=C/C(=O)O)cc23)ccn1
InChIInChI=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)/b18-17+
InChIKeyDVXJBVNJPDXYNS-ISLYRVAYSA-N
MW566.62 g/mol
LogP7.25
Rot. Bonds8

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

(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid (PubChem CID 118914361) has the molecular formula C35H26N4O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid
PubChem CID118914361
Molecular FormulaC35H26N4O4
Molecular Weight566.62 g/mol
Exact Mass566.20
IUPAC Name(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(/C=C/C(=O)O)cc23)ccn1
InChIInChI=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)/b18-17+
InChIKeyDVXJBVNJPDXYNS-ISLYRVAYSA-N
XLogP7.25
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid (CID 118914361) is (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid 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-enoic acid?
The InChIKey is DVXJBVNJPDXYNS-ISLYRVAYSA-N. 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)/b18-17+.
What are the key properties of (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid?
(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid has a molecular weight of 566.62 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-enoic acid is sourced from PubChem (CID 118914361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).