ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate

C22H20Cl2N2O3 — CID 155554639

IUPACethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1Cl
InChIInChI=1S/C22H20Cl2N2O3/c1-2-29-22(28)21-17(16-8-7-15(23)13-19(16)26-21)9-10-20(27)25-12-11-14-5-3-4-6-18(14)24/h3-10,13,26H,2,11-12H2,1H3,(H,25,27)/b10-9+
InChIKeySTLJWSQEJDGIFJ-MDZDMXLPSA-N
MW431.32 g/mol
LogP5.02
Rot. Bonds7

About ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 155554639) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID155554639
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Nameethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1Cl
InChIInChI=1S/C22H20Cl2N2O3/c1-2-29-22(28)21-17(16-8-7-15(23)13-19(16)26-21)9-10-20(27)25-12-11-14-5-3-4-6-18(14)24/h3-10,13,26H,2,11-12H2,1H3,(H,25,27)/b10-9+
InChIKeySTLJWSQEJDGIFJ-MDZDMXLPSA-N
XLogP5.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (CID 155554639) is ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1Cl.
What is the InChIKey of ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is STLJWSQEJDGIFJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-2-29-22(28)21-17(16-8-7-15(23)13-19(16)26-21)9-10-20(27)25-12-11-14-5-3-4-6-18(14)24/h3-10,13,26H,2,11-12H2,1H3,(H,25,27)/b10-9+.
What are the key properties of ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[(E)-3-[2-(2-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155554639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).