4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid

C26H20Cl2N2O3 — CID 11167513

IUPAC4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCc1ccccc1)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C26H20Cl2N2O3/c27-18-13-21(28)23-20(24(26(32)33)30-22(23)14-18)15-19(17-9-5-2-6-10-17)25(31)29-12-11-16-7-3-1-4-8-16/h1-10,13-15,30H,11-12H2,(H,29,31)(H,32,33)/b19-15+
InChIKeyRNTMJYGGFKSIKJ-XDJHFCHBSA-N
MW479.36 g/mol
LogP6.07
Rot. Bonds7

About 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 11167513) has the molecular formula C26H20Cl2N2O3 and a molecular weight of 479.36 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID11167513
Molecular FormulaC26H20Cl2N2O3
Molecular Weight479.36 g/mol
Exact Mass478.09
IUPAC Name4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCc1ccccc1)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C26H20Cl2N2O3/c27-18-13-21(28)23-20(24(26(32)33)30-22(23)14-18)15-19(17-9-5-2-6-10-17)25(31)29-12-11-16-7-3-1-4-8-16/h1-10,13-15,30H,11-12H2,(H,29,31)(H,32,33)/b19-15+
InChIKeyRNTMJYGGFKSIKJ-XDJHFCHBSA-N
XLogP6.07
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid (CID 11167513) is 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid is O=C(NCCc1ccccc1)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1.
What is the InChIKey of 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is RNTMJYGGFKSIKJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3/c27-18-13-21(28)23-20(24(26(32)33)30-22(23)14-18)15-19(17-9-5-2-6-10-17)25(31)29-12-11-16-7-3-1-4-8-16/h1-10,13-15,30H,11-12H2,(H,29,31)(H,32,33)/b19-15+.
What are the key properties of 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 479.36 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11167513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).