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

C25H18Cl2N2O3 — CID 11363281

IUPAC3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(NCc1ccccc1)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C25H18Cl2N2O3/c26-17-11-20(27)22-19(23(25(31)32)29-21(22)12-17)13-18(16-9-5-2-6-10-16)24(30)28-14-15-7-3-1-4-8-15/h1-13,29H,14H2,(H,28,30)(H,31,32)/b18-13+
InChIKeyBYIXIBXGDFIEMP-QGOAFFKASA-N
MW465.34 g/mol
LogP6.03
Rot. Bonds6

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

3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 11363281) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID11363281
Molecular FormulaC25H18Cl2N2O3
Molecular Weight465.34 g/mol
Exact Mass464.07
IUPAC Name3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(NCc1ccccc1)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C25H18Cl2N2O3/c26-17-11-20(27)22-19(23(25(31)32)29-21(22)12-17)13-18(16-9-5-2-6-10-16)24(30)28-14-15-7-3-1-4-8-15/h1-13,29H,14H2,(H,28,30)(H,31,32)/b18-13+
InChIKeyBYIXIBXGDFIEMP-QGOAFFKASA-N
XLogP6.03
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 56.03
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 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 11363281) is 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(NCc1ccccc1)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1.
What is the InChIKey of 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is BYIXIBXGDFIEMP-QGOAFFKASA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/c26-17-11-20(27)22-19(23(25(31)32)29-21(22)12-17)13-18(16-9-5-2-6-10-16)24(30)28-14-15-7-3-1-4-8-15/h1-13,29H,14H2,(H,28,30)(H,31,32)/b18-13+.
What are the key properties of 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 465.34 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11363281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).