4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid

C20H16Cl2N2O3 — CID 11361677

IUPAC4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCN(C)C(=O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C20H16Cl2N2O3/c1-24(2)19(25)13(11-6-4-3-5-7-11)10-14-17-15(22)8-12(21)9-16(17)23-18(14)20(26)27/h3-10,23H,1-2H3,(H,26,27)/b13-10+
InChIKeyQAKKADMTADAUTB-JLHYYAGUSA-N
MW403.27 g/mol
LogP4.80
Rot. Bonds4

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

4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 11361677) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID11361677
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCN(C)C(=O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C20H16Cl2N2O3/c1-24(2)19(25)13(11-6-4-3-5-7-11)10-14-17-15(22)8-12(21)9-16(17)23-18(14)20(26)27/h3-10,23H,1-2H3,(H,26,27)/b13-10+
InChIKeyQAKKADMTADAUTB-JLHYYAGUSA-N
XLogP4.80
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid (CID 11361677) is 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid is CN(C)C(=O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1.
What is the InChIKey of 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is QAKKADMTADAUTB-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-24(2)19(25)13(11-6-4-3-5-7-11)10-14-17-15(22)8-12(21)9-16(17)23-18(14)20(26)27/h3-10,23H,1-2H3,(H,26,27)/b13-10+.
What are the key properties of 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 403.27 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-3-(dimethylamino)-3-oxo-2-phenylprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11361677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).