2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid

C17H12N2O4 — CID 4279269

IUPAC2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2O4/c20-17(21)14(9-11-4-3-5-12(8-11)19(22)23)15-10-18-16-7-2-1-6-13(15)16/h1-10,18H,(H,20,21)
InChIKeySPYXQUYMAKHZTK-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.70
Rot. Bonds4

About 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid

2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid (PubChem CID 4279269) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
PubChem CID4279269
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2O4/c20-17(21)14(9-11-4-3-5-12(8-11)19(22)23)15-10-18-16-7-2-1-6-13(15)16/h1-10,18H,(H,20,21)
InChIKeySPYXQUYMAKHZTK-UHFFFAOYSA-N
XLogP3.70
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721311
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309
(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one
CID 67850763
(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 60583182
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
CID 154150793
(E)-4-(3-nitrophenyl)-3-quinolin-4-ylbut-3-en-2-one
CID 19107306
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319
(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one
CID 170854739
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid (CID 4279269) is 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid is O=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid?
The InChIKey is SPYXQUYMAKHZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17(21)14(9-11-4-3-5-12(8-11)19(22)23)15-10-18-16-7-2-1-6-13(15)16/h1-10,18H,(H,20,21).
What are the key properties of 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid?
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid has a molecular weight of 308.29 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 4279269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).