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

C21H17N3O3 — CID 11523333

IUPAC2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C21H17N3O3/c1-23(17-7-3-2-4-8-17)21(27)15(12-22)11-16-13-24(14-20(25)26)19-10-6-5-9-18(16)19/h2-11,13H,14H2,1H3,(H,25,26)/b15-11+
InChIKeyQCPYUSSMXZNTHP-RVDMUPIBSA-N
MW359.39 g/mol
LogP3.30
Rot. Bonds5

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

2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 11523333) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID11523333
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C21H17N3O3/c1-23(17-7-3-2-4-8-17)21(27)15(12-22)11-16-13-24(14-20(25)26)19-10-6-5-9-18(16)19/h2-11,13H,14H2,1H3,(H,25,26)/b15-11+
InChIKeyQCPYUSSMXZNTHP-RVDMUPIBSA-N
XLogP3.30
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.30
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]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 11523333) is 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is QCPYUSSMXZNTHP-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-23(17-7-3-2-4-8-17)21(27)15(12-22)11-16-13-24(14-20(25)26)19-10-6-5-9-18(16)19/h2-11,13H,14H2,1H3,(H,25,26)/b15-11+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 359.39 g/mol, XLogP of 3.30, 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]indol-1-yl]acetic acid is sourced from PubChem (CID 11523333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).