(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid

C22H16N2O3 — CID 168655149

IUPAC(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(/C=C(\C#N)C(=O)O)o3)ccc21
InChIInChI=1S/C22H16N2O3/c1-2-24-19-6-4-3-5-17(19)18-12-14(7-9-20(18)24)21-10-8-16(27-21)11-15(13-23)22(25)26/h3-12H,2H2,1H3,(H,25,26)/b15-11+
InChIKeyOZHWXGONAIRCHH-RVDMUPIBSA-N
MW356.38 g/mol
LogP5.07
Rot. Bonds4

About (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid (PubChem CID 168655149) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid
PubChem CID168655149
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(/C=C(\C#N)C(=O)O)o3)ccc21
InChIInChI=1S/C22H16N2O3/c1-2-24-19-6-4-3-5-17(19)18-12-14(7-9-20(18)24)21-10-8-16(27-21)11-15(13-23)22(25)26/h3-12H,2H2,1H3,(H,25,26)/b15-11+
InChIKeyOZHWXGONAIRCHH-RVDMUPIBSA-N
XLogP5.07
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid
CID 514263
1-Methyl-5-phenoxyindole-2-carboxylic acid
CID 4983876
1-Methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
CID 5019869
1-Cyclohexyl-2-(3-furyl)-3-methyl-indole-5-carboxylic acid
CID 16076181
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
[1-(4-Butoxy-benzoyl)-2,5-dimethyl-1H-indol-3-yl]-acetic acid
CID 11314979
1-[3-(4-Decyloxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11532809
3-Acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11554459
1-(3-(4-Octylphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 11690325
3-Tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11691462

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid (CID 168655149) is (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid is CCn1c2ccccc2c2cc(-c3ccc(/C=C(\C#N)C(=O)O)o3)ccc21.
What is the InChIKey of (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid?
The InChIKey is OZHWXGONAIRCHH-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-2-24-19-6-4-3-5-17(19)18-12-14(7-9-20(18)24)21-10-8-16(27-21)11-15(13-23)22(25)26/h3-12H,2H2,1H3,(H,25,26)/b15-11+.
What are the key properties of (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid has a molecular weight of 356.38 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 168655149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).