ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate

C29H28ClN3O4 — CID 164611466

IUPACethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H28ClN3O4/c1-2-37-29(36)21-12-14-22(15-13-21)33(26(34)18-30)27(24-19-32-25-11-7-6-10-23(24)25)28(35)31-17-16-20-8-4-3-5-9-20/h3-15,19,27,32H,2,16-18H2,1H3,(H,31,35)
InChIKeyOEROJTOSDJNKSS-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.02
Rot. Bonds10

About ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate

ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate (PubChem CID 164611466) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate
PubChem CID164611466
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Nameethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H28ClN3O4/c1-2-37-29(36)21-12-14-22(15-13-21)33(26(34)18-30)27(24-19-32-25-11-7-6-10-23(24)25)28(35)31-17-16-20-8-4-3-5-9-20/h3-15,19,27,32H,2,16-18H2,1H3,(H,31,35)
InChIKeyOEROJTOSDJNKSS-UHFFFAOYSA-N
XLogP5.02
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate (CID 164611466) is ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate?
The InChIKey is OEROJTOSDJNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-2-37-29(36)21-12-14-22(15-13-21)33(26(34)18-30)27(24-19-32-25-11-7-6-10-23(24)25)28(35)31-17-16-20-8-4-3-5-9-20/h3-15,19,27,32H,2,16-18H2,1H3,(H,31,35).
What are the key properties of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate?
ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate has a molecular weight of 518.01 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate is sourced from PubChem (CID 164611466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).