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

C21H16ClN3O3 — CID 71552159

IUPAC2-[4-chloro-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)c2cccc(Cl)c12)c1ccccc1
InChIInChI=1S/C21H16ClN3O3/c1-24(16-6-3-2-4-7-16)21(28)14(11-23)10-15-12-25(13-19(26)27)18-9-5-8-17(22)20(15)18/h2-10,12H,13H2,1H3,(H,26,27)/b14-10+
InChIKeyWYMGKXCLJHRDIV-GXDHUFHOSA-N
MW393.83 g/mol
LogP3.95
Rot. Bonds5

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

2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 71552159) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID71552159
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name2-[4-chloro-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)c2cccc(Cl)c12)c1ccccc1
InChIInChI=1S/C21H16ClN3O3/c1-24(16-6-3-2-4-7-16)21(28)14(11-23)10-15-12-25(13-19(26)27)18-9-5-8-17(22)20(15)18/h2-10,12H,13H2,1H3,(H,26,27)/b14-10+
InChIKeyWYMGKXCLJHRDIV-GXDHUFHOSA-N
XLogP3.95
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.95
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-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 71552159) is 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-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)c2cccc(Cl)c12)c1ccccc1.
What is the InChIKey of 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is WYMGKXCLJHRDIV-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-24(16-6-3-2-4-7-16)21(28)14(11-23)10-15-12-25(13-19(26)27)18-9-5-8-17(22)20(15)18/h2-10,12H,13H2,1H3,(H,26,27)/b14-10+.
What are the key properties of 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 393.83 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 71552159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).