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

C21H18Cl2N2O3 — CID 155533087

IUPACethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-2-28-21(27)20-16(15-8-7-14(22)11-18(15)25-20)9-10-19(26)24-12-13-5-3-4-6-17(13)23/h3-11,25H,2,12H2,1H3,(H,24,26)/b10-9+
InChIKeyUMBPNPYHHWQWBF-MDZDMXLPSA-N
MW417.29 g/mol
LogP4.98
Rot. Bonds6

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

ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 155533087) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID155533087
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Nameethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-2-28-21(27)20-16(15-8-7-14(22)11-18(15)25-20)9-10-19(26)24-12-13-5-3-4-6-17(13)23/h3-11,25H,2,12H2,1H3,(H,24,26)/b10-9+
InChIKeyUMBPNPYHHWQWBF-MDZDMXLPSA-N
XLogP4.98
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.98
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-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (CID 155533087) is ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1Cl.
What is the InChIKey of ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is UMBPNPYHHWQWBF-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-2-28-21(27)20-16(15-8-7-14(22)11-18(15)25-20)9-10-19(26)24-12-13-5-3-4-6-17(13)23/h3-11,25H,2,12H2,1H3,(H,24,26)/b10-9+.
What are the key properties of ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 4.98, 6 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-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155533087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).