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

C24H24ClN3O4 — CID 164621121

IUPACethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
SMILESC=CCNC(=O)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H24ClN3O4/c1-3-13-26-23(30)22(19-15-27-20-8-6-5-7-18(19)20)28(21(29)14-25)17-11-9-16(10-12-17)24(31)32-4-2/h3,5-12,15,22,27H,1,4,13-14H2,2H3,(H,26,30)
InChIKeyJVEFTAPXVYOINS-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.96
Rot. Bonds9

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

ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate (PubChem CID 164621121) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
PubChem CID164621121
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Nameethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
SMILESC=CCNC(=O)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H24ClN3O4/c1-3-13-26-23(30)22(19-15-27-20-8-6-5-7-18(19)20)28(21(29)14-25)17-11-9-16(10-12-17)24(31)32-4-2/h3,5-12,15,22,27H,1,4,13-14H2,2H3,(H,26,30)
InChIKeyJVEFTAPXVYOINS-UHFFFAOYSA-N
XLogP3.96
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(prop-2-enylamino)ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate (CID 164621121) is ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate is C=CCNC(=O)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate?
The InChIKey is JVEFTAPXVYOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-3-13-26-23(30)22(19-15-27-20-8-6-5-7-18(19)20)28(21(29)14-25)17-11-9-16(10-12-17)24(31)32-4-2/h3,5-12,15,22,27H,1,4,13-14H2,2H3,(H,26,30).
What are the key properties of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate?
ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate has a molecular weight of 453.93 g/mol, XLogP of 3.96, 9 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-(prop-2-enylamino)ethyl]amino]benzoate is sourced from PubChem (CID 164621121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).