(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid

C17H12N2O5 — CID 170309385

IUPAC(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
SMILESCC1=CC(O/C=C(/C(=O)O)n2cc(C#N)c3ccccc32)OC1=O
InChIInChI=1S/C17H12N2O5/c1-10-6-15(24-17(10)22)23-9-14(16(20)21)19-8-11(7-18)12-4-2-3-5-13(12)19/h2-6,8-9,15H,1H3,(H,20,21)/b14-9-
InChIKeyHVRANYJWEUENOQ-ZROIWOOFSA-N
MW324.29 g/mol
LogP2.24
Rot. Bonds4

About (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid

(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid (PubChem CID 170309385) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
PubChem CID170309385
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
SMILESCC1=CC(O/C=C(/C(=O)O)n2cc(C#N)c3ccccc32)OC1=O
InChIInChI=1S/C17H12N2O5/c1-10-6-15(24-17(10)22)23-9-14(16(20)21)19-8-11(7-18)12-4-2-3-5-13(12)19/h2-6,8-9,15H,1H3,(H,20,21)/b14-9-
InChIKeyHVRANYJWEUENOQ-ZROIWOOFSA-N
XLogP2.24
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 162745377
(Z)-2-indazol-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enenitrile
CID 162745402
1-(4-methylbenzoyl)indole-3-carbonitrile
CID 14978069
1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile
CID 91689409
1-(4-ethoxybenzoyl)indole-3-carbonitrile
CID 91689445
1-(2-fluorobenzoyl)indole-3-carbonitrile
CID 82122318
1-(4-propoxybenzoyl)indole-3-carbonitrile
CID 91689446
1-(4-propan-2-ylbenzoyl)indole-3-carbonitrile
CID 91689416
1-(3-propan-2-yloxybenzoyl)indole-3-carbonitrile
CID 90643210
ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate
CID 134861121
1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile
CID 91689562
1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile
CID 121015352

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid (CID 170309385) is (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid is CC1=CC(O/C=C(/C(=O)O)n2cc(C#N)c3ccccc32)OC1=O.
What is the InChIKey of (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
The InChIKey is HVRANYJWEUENOQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-10-6-15(24-17(10)22)23-9-14(16(20)21)19-8-11(7-18)12-4-2-3-5-13(12)19/h2-6,8-9,15H,1H3,(H,20,21)/b14-9-.
What are the key properties of (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid has a molecular weight of 324.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid is sourced from PubChem (CID 170309385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).