(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one

C19H16N2O3 — CID 6048617

IUPAC(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
SMILESCC(=O)/C(=C/c1cn(Cc2ccccc2)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C19H16N2O3/c1-14(22)19(21(23)24)11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-11,13H,12H2,1H3/b19-11-
InChIKeyWAHPRBATTNBELH-ODLFYWEKSA-N
MW320.35 g/mol
LogP3.90
Rot. Bonds5

About (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one

(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one (PubChem CID 6048617) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
PubChem CID6048617
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
SMILESCC(=O)/C(=C/c1cn(Cc2ccccc2)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C19H16N2O3/c1-14(22)19(21(23)24)11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-11,13H,12H2,1H3/b19-11-
InChIKeyWAHPRBATTNBELH-ODLFYWEKSA-N
XLogP3.90
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole
CID 18997331
4-(2-chlorophenyl)-3-nitrobut-3-en-2-one
CID 54137180
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
CID 2207895
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one?
The IUPAC name of (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one (CID 6048617) is (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one?
The canonical SMILES for (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one is CC(=O)/C(=C/c1cn(Cc2ccccc2)c2ccccc12)[N+](=O)[O-].
What is the InChIKey of (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one?
The InChIKey is WAHPRBATTNBELH-ODLFYWEKSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-14(22)19(21(23)24)11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-11,13H,12H2,1H3/b19-11-.
What are the key properties of (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one?
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one has a molecular weight of 320.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one is sourced from PubChem (CID 6048617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).