ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate

C25H28ClN3O4 — CID 164624529

IUPACethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H28ClN3O4/c1-5-33-24(32)16-10-12-17(13-11-16)29(21(30)14-26)22(23(31)28-25(2,3)4)19-15-27-20-9-7-6-8-18(19)20/h6-13,15,22,27H,5,14H2,1-4H3,(H,28,31)
InChIKeyPIGQCRPMMZIUJA-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.57
Rot. Bonds7

About ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate

ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate (PubChem CID 164624529) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate
PubChem CID164624529
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Nameethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H28ClN3O4/c1-5-33-24(32)16-10-12-17(13-11-16)29(21(30)14-26)22(23(31)28-25(2,3)4)19-15-27-20-9-7-6-8-18(19)20/h6-13,15,22,27H,5,14H2,1-4H3,(H,28,31)
InChIKeyPIGQCRPMMZIUJA-UHFFFAOYSA-N
XLogP4.57
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.57
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-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate?
The IUPAC name of ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate (CID 164624529) is ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate is CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate?
The InChIKey is PIGQCRPMMZIUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-5-33-24(32)16-10-12-17(13-11-16)29(21(30)14-26)22(23(31)28-25(2,3)4)19-15-27-20-9-7-6-8-18(19)20/h6-13,15,22,27H,5,14H2,1-4H3,(H,28,31).
What are the key properties of ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate?
ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate has a molecular weight of 469.97 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate is sourced from PubChem (CID 164624529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).