(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one

C18H14N2O3 — CID 67850763

IUPAC(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H14N2O3/c1-12(21)16(10-13-5-4-7-15(9-13)20(22)23)18-11-14-6-2-3-8-17(14)19-18/h2-11,19H,1H3/b16-10+
InChIKeyFJDUJDVKNXUWFX-MHWRWJLKSA-N
MW306.32 g/mol
LogP4.21
Rot. Bonds4

About (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one

(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one (PubChem CID 67850763) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one
PubChem CID67850763
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H14N2O3/c1-12(21)16(10-13-5-4-7-15(9-13)20(22)23)18-11-14-6-2-3-8-17(14)19-18/h2-11,19H,1H3/b16-10+
InChIKeyFJDUJDVKNXUWFX-MHWRWJLKSA-N
XLogP4.21
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
(E)-4-(3-nitrophenyl)-3-quinolin-4-ylbut-3-en-2-one
CID 19107306
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 4279269
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(2H-1,2,3-benzothiadiazol-3-yl)-4-(3-nitrophenyl)but-3-en-2-one
CID 54318661
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one (CID 67850763) is (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one is CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)c1cc2ccccc2[nH]1.
What is the InChIKey of (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one?
The InChIKey is FJDUJDVKNXUWFX-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12(21)16(10-13-5-4-7-15(9-13)20(22)23)18-11-14-6-2-3-8-17(14)19-18/h2-11,19H,1H3/b16-10+.
What are the key properties of (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one?
(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one has a molecular weight of 306.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 67850763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).