(2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one

C18H14N2O5 — CID 10520965

IUPAC(2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one
SMILESCOc1cccc(/C=C2\C(=O)c3ccccc3N2C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O5/c1-11(21)19-14-8-4-3-7-13(14)18(22)15(19)10-12-6-5-9-16(25-2)17(12)20(23)24/h3-10H,1-2H3/b15-10+
InChIKeyGBORXSPYQQBQOO-XNTDXEJSSA-N
MW338.32 g/mol
LogP3.19
Rot. Bonds3

About (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one

(2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one (PubChem CID 10520965) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one
PubChem CID10520965
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one
SMILESCOc1cccc(/C=C2\C(=O)c3ccccc3N2C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O5/c1-11(21)19-14-8-4-3-7-13(14)18(22)15(19)10-12-6-5-9-16(25-2)17(12)20(23)24/h3-10H,1-2H3/b15-10+
InChIKeyGBORXSPYQQBQOO-XNTDXEJSSA-N
XLogP3.19
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one?
The IUPAC name of (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one (CID 10520965) is (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one?
The canonical SMILES for (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one is COc1cccc(/C=C2\C(=O)c3ccccc3N2C(C)=O)c1[N+](=O)[O-].
What is the InChIKey of (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one?
The InChIKey is GBORXSPYQQBQOO-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11(21)19-14-8-4-3-7-13(14)18(22)15(19)10-12-6-5-9-16(25-2)17(12)20(23)24/h3-10H,1-2H3/b15-10+.
What are the key properties of (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one?
(2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one has a molecular weight of 338.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one is sourced from PubChem (CID 10520965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).