(2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one

C19H18N2O3 — CID 56698261

IUPAC(2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one
SMILESCC(C)c1ccc(/C(=C2/C(=O)c3ccccc3N2C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c1-12(2)13-8-10-14(11-9-13)17(21(23)24)18-19(22)15-6-4-5-7-16(15)20(18)3/h4-12H,1-3H3/b18-17+
InChIKeyGBWWDBVURTUNDO-ISLYRVAYSA-N
MW322.36 g/mol
LogP4.09
Rot. Bonds3

About (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one

(2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one (PubChem CID 56698261) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one
PubChem CID56698261
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one
SMILESCC(C)c1ccc(/C(=C2/C(=O)c3ccccc3N2C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c1-12(2)13-8-10-14(11-9-13)17(21(23)24)18-19(22)15-6-4-5-7-16(15)20(18)3/h4-12H,1-3H3/b18-17+
InChIKeyGBWWDBVURTUNDO-ISLYRVAYSA-N
XLogP4.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'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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Related Compounds

(3Z)-1-methyl-3-[(4-nitrophenyl)-phenylmethylidene]indol-2-one
CID 102500179
lithium 4-propan-2-ylbenzoate
CID 58547643
3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one
CID 3488763
2-[nitro(phenyl)methylidene]-1H-indol-3-one
CID 4558826
1-methyl-4-(4-propan-2-ylphenyl)indeno[1,2-b]pyridine-2,5-dione
CID 11359410
2-[1,4-dihydroxy-3-(4-propan-2-ylphenyl)quinoxalin-2-yl]phenol
CID 68844546
2-(1-nitropropan-2-yl)naphthalene
CID 67238437
ethane;1-(4-propan-2-ylphenyl)pyridin-2-one
CID 167489788
3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one
CID 3875633
6-methyl-5,5-dioxo-N-(4-propan-2-ylphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368417
(7S)-5-methyl-7-propan-2-yl-7H-benzo[d][1]benzazepin-6-one
CID 58780288
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396

Frequently Asked Questions

What is the IUPAC name of (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one?
The IUPAC name of (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one (CID 56698261) is (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one?
The canonical SMILES for (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one is CC(C)c1ccc(/C(=C2/C(=O)c3ccccc3N2C)[N+](=O)[O-])cc1.
What is the InChIKey of (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one?
The InChIKey is GBWWDBVURTUNDO-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12(2)13-8-10-14(11-9-13)17(21(23)24)18-19(22)15-6-4-5-7-16(15)20(18)3/h4-12H,1-3H3/b18-17+.
What are the key properties of (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one?
(2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one has a molecular weight of 322.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one is sourced from PubChem (CID 56698261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).