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

C20H14BrN3O3 — CID 1268975

IUPAC2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H14BrN3O3/c21-15-4-3-5-16(9-15)23-20(27)13(10-22)8-14-11-24(12-19(25)26)18-7-2-1-6-17(14)18/h1-9,11H,12H2,(H,23,27)(H,25,26)/b13-8+
InChIKeySLRZDLHTRSEMIP-MDWZMJQESA-N
MW424.25 g/mol
LogP4.03
Rot. Bonds5

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

2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 1268975) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID1268975
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H14BrN3O3/c21-15-4-3-5-16(9-15)23-20(27)13(10-22)8-14-11-24(12-19(25)26)18-7-2-1-6-17(14)18/h1-9,11H,12H2,(H,23,27)(H,25,26)/b13-8+
InChIKeySLRZDLHTRSEMIP-MDWZMJQESA-N
XLogP4.03
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.03
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 1268975) is 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is SLRZDLHTRSEMIP-MDWZMJQESA-N. The full InChI is InChI=1S/C20H14BrN3O3/c21-15-4-3-5-16(9-15)23-20(27)13(10-22)8-14-11-24(12-19(25)26)18-7-2-1-6-17(14)18/h1-9,11H,12H2,(H,23,27)(H,25,26)/b13-8+.
What are the key properties of 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 424.25 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 1268975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).