2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid

C22H19N3O3 — CID 71552163

IUPAC2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid
SMILESCc1cccc2c1c(/C=C(\C#N)C(=O)N(C)c1ccccc1)cn2CC(=O)O
InChIInChI=1S/C22H19N3O3/c1-15-7-6-10-19-21(15)17(13-25(19)14-20(26)27)11-16(12-23)22(28)24(2)18-8-4-3-5-9-18/h3-11,13H,14H2,1-2H3,(H,26,27)/b16-11+
InChIKeyWSWWKZWYMUALKG-LFIBNONCSA-N
MW373.41 g/mol
LogP3.60
Rot. Bonds5

About 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid (PubChem CID 71552163) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid
PubChem CID71552163
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid
SMILESCc1cccc2c1c(/C=C(\C#N)C(=O)N(C)c1ccccc1)cn2CC(=O)O
InChIInChI=1S/C22H19N3O3/c1-15-7-6-10-19-21(15)17(13-25(19)14-20(26)27)11-16(12-23)22(28)24(2)18-8-4-3-5-9-18/h3-11,13H,14H2,1-2H3,(H,26,27)/b16-11+
InChIKeyWSWWKZWYMUALKG-LFIBNONCSA-N
XLogP3.60
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid (CID 71552163) is 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid is Cc1cccc2c1c(/C=C(\C#N)C(=O)N(C)c1ccccc1)cn2CC(=O)O.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid?
The InChIKey is WSWWKZWYMUALKG-LFIBNONCSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-15-7-6-10-19-21(15)17(13-25(19)14-20(26)27)11-16(12-23)22(28)24(2)18-8-4-3-5-9-18/h3-11,13H,14H2,1-2H3,(H,26,27)/b16-11+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetic acid is sourced from PubChem (CID 71552163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).