(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one

C26H23N3O6 — CID 58843060

IUPAC(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
SMILESCC(C)(C)c1cc(/C=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C26H23N3O6/c1-26(2,3)21-12-17(11-20-19-14-18(28(31)32)9-10-22(19)27-25(20)30)13-23(29(33)34)24(21)35-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,27,30)/b20-11-
InChIKeySKSCVNYARMUBJO-JAIQZWGSSA-N
MW473.49 g/mol
LogP5.87
Rot. Bonds6

About (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one

(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one (PubChem CID 58843060) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
PubChem CID58843060
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
SMILESCC(C)(C)c1cc(/C=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C26H23N3O6/c1-26(2,3)21-12-17(11-20-19-14-18(28(31)32)9-10-22(19)27-25(20)30)13-23(29(33)34)24(21)35-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,27,30)/b20-11-
InChIKeySKSCVNYARMUBJO-JAIQZWGSSA-N
XLogP5.87
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.87
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one (CID 58843060) is (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one is CC(C)(C)c1cc(/C=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one?
The InChIKey is SKSCVNYARMUBJO-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-26(2,3)21-12-17(11-20-19-14-18(28(31)32)9-10-22(19)27-25(20)30)13-23(29(33)34)24(21)35-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,27,30)/b20-11-.
What are the key properties of (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one?
(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one has a molecular weight of 473.49 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 58843060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).