2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid

C22H18FN3O3 — CID 11632530

IUPAC2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid
SMILESCc1ccc2c(/C=C(\C#N)C(=O)N(C)c3ccc(F)cc3)cn(CC(=O)O)c2c1
InChIInChI=1S/C22H18FN3O3/c1-14-3-8-19-16(12-26(13-21(27)28)20(19)9-14)10-15(11-24)22(29)25(2)18-6-4-17(23)5-7-18/h3-10,12H,13H2,1-2H3,(H,27,28)/b15-10+
InChIKeyIUZCQLGRBPPLRQ-XNTDXEJSSA-N
MW391.40 g/mol
LogP3.74
Rot. Bonds5

About 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid (PubChem CID 11632530) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid
PubChem CID11632530
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid
SMILESCc1ccc2c(/C=C(\C#N)C(=O)N(C)c3ccc(F)cc3)cn(CC(=O)O)c2c1
InChIInChI=1S/C22H18FN3O3/c1-14-3-8-19-16(12-26(13-21(27)28)20(19)9-14)10-15(11-24)22(29)25(2)18-6-4-17(23)5-7-18/h3-10,12H,13H2,1-2H3,(H,27,28)/b15-10+
InChIKeyIUZCQLGRBPPLRQ-XNTDXEJSSA-N
XLogP3.74
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.74
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-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid (CID 11632530) is 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid is Cc1ccc2c(/C=C(\C#N)C(=O)N(C)c3ccc(F)cc3)cn(CC(=O)O)c2c1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?
The InChIKey is IUZCQLGRBPPLRQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-14-3-8-19-16(12-26(13-21(27)28)20(19)9-14)10-15(11-24)22(29)25(2)18-6-4-17(23)5-7-18/h3-10,12H,13H2,1-2H3,(H,27,28)/b15-10+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid has a molecular weight of 391.40 g/mol, XLogP of 3.74, 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-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11632530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).