methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate

C36H28N4O4 — CID 155166330

IUPACmethyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(-c3ccncc3)nn(CC(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C36H28N4O4/c1-44-34(41)18-17-27-23-31-33(24-32(27)40(42)43)39(38-35(31)26-19-21-37-22-20-26)25-36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,25H2,1H3/b18-17+
InChIKeyPNWFOYIDVYBRRY-ISLYRVAYSA-N
MW580.64 g/mol
LogP7.23
Rot. Bonds9

About methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate

methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate (PubChem CID 155166330) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate
PubChem CID155166330
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Namemethyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(-c3ccncc3)nn(CC(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C36H28N4O4/c1-44-34(41)18-17-27-23-31-33(24-32(27)40(42)43)39(38-35(31)26-19-21-37-22-20-26)25-36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,25H2,1H3/b18-17+
InChIKeyPNWFOYIDVYBRRY-ISLYRVAYSA-N
XLogP7.23
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.23
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-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate (CID 155166330) is methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate is COC(=O)/C=C/c1cc2c(-c3ccncc3)nn(CC(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate?
The InChIKey is PNWFOYIDVYBRRY-ISLYRVAYSA-N. The full InChI is InChI=1S/C36H28N4O4/c1-44-34(41)18-17-27-23-31-33(24-32(27)40(42)43)39(38-35(31)26-19-21-37-22-20-26)25-36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,25H2,1H3/b18-17+.
What are the key properties of methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate?
methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate has a molecular weight of 580.64 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate is sourced from PubChem (CID 155166330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).