ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate

C22H21ClN2O3 — CID 155534099

IUPACethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1
InChIInChI=1S/C22H21ClN2O3/c1-2-28-22(27)21-18(17-9-8-16(23)14-19(17)25-21)10-11-20(26)24-13-12-15-6-4-3-5-7-15/h3-11,14,25H,2,12-13H2,1H3,(H,24,26)/b11-10+
InChIKeyUSRKRKRKWWXMRO-ZHACJKMWSA-N
MW396.87 g/mol
LogP4.37
Rot. Bonds7

About ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 155534099) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate
PubChem CID155534099
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Nameethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1
InChIInChI=1S/C22H21ClN2O3/c1-2-28-22(27)21-18(17-9-8-16(23)14-19(17)25-21)10-11-20(26)24-13-12-15-6-4-3-5-7-15/h3-11,14,25H,2,12-13H2,1H3,(H,24,26)/b11-10+
InChIKeyUSRKRKRKWWXMRO-ZHACJKMWSA-N
XLogP4.37
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.37
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-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate (CID 155534099) is ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1.
What is the InChIKey of ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is USRKRKRKWWXMRO-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-2-28-22(27)21-18(17-9-8-16(23)14-19(17)25-21)10-11-20(26)24-13-12-15-6-4-3-5-7-15/h3-11,14,25H,2,12-13H2,1H3,(H,24,26)/b11-10+.
What are the key properties of ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 4.37, 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-oxo-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155534099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).