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

C26H25N3O3 — CID 11704605

IUPAC2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(c1ccccc1)C1CCCCC1
InChIInChI=1S/C26H25N3O3/c27-16-19(15-20-17-28(18-25(30)31)24-14-8-7-13-23(20)24)26(32)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1,3-4,7-10,13-15,17,22H,2,5-6,11-12,18H2,(H,30,31)/b19-15+
InChIKeyLQKAOXPELYJVFR-XDJHFCHBSA-N
MW427.50 g/mol
LogP5.00
Rot. Bonds6

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

2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 11704605) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID11704605
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(c1ccccc1)C1CCCCC1
InChIInChI=1S/C26H25N3O3/c27-16-19(15-20-17-28(18-25(30)31)24-14-8-7-13-23(20)24)26(32)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1,3-4,7-10,13-15,17,22H,2,5-6,11-12,18H2,(H,30,31)/b19-15+
InChIKeyLQKAOXPELYJVFR-XDJHFCHBSA-N
XLogP5.00
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
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)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 11704605) is 2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is LQKAOXPELYJVFR-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H25N3O3/c27-16-19(15-20-17-28(18-25(30)31)24-14-8-7-13-23(20)24)26(32)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1,3-4,7-10,13-15,17,22H,2,5-6,11-12,18H2,(H,30,31)/b19-15+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 5.00, 6 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-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11704605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).