methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate

C35H26N4O4 — CID 151868564

IUPACmethyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C35H26N4O4/c1-43-33(40)18-17-26-23-30-32(24-31(26)39(41)42)38(37-34(30)25-19-21-36-22-20-25)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3
InChIKeySMEWWQVNMSZARW-UHFFFAOYSA-N
MW566.62 g/mol
LogP7.03
Rot. Bonds8

About methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate

methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate (PubChem CID 151868564) has the molecular formula C35H26N4O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
PubChem CID151868564
Molecular FormulaC35H26N4O4
Molecular Weight566.62 g/mol
Exact Mass566.20
IUPAC Namemethyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C35H26N4O4/c1-43-33(40)18-17-26-23-30-32(24-31(26)39(41)42)38(37-34(30)25-19-21-36-22-20-25)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3
InChIKeySMEWWQVNMSZARW-UHFFFAOYSA-N
XLogP7.03
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 57.03
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'}

Analyze methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate 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 methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate (CID 151868564) is methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate is COC(=O)C=Cc1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
The InChIKey is SMEWWQVNMSZARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O4/c1-43-33(40)18-17-26-23-30-32(24-31(26)39(41)42)38(37-34(30)25-19-21-36-22-20-25)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3.
What are the key properties of methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate has a molecular weight of 566.62 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate is sourced from PubChem (CID 151868564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).