ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate

C18H20ClN3O4 — CID 113208788

IUPACethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H20ClN3O4/c1-2-26-18(25)22-7-5-12(6-8-22)21-17(24)16(23)14-10-20-15-9-11(19)3-4-13(14)15/h3-4,9-10,12,20H,2,5-8H2,1H3,(H,21,24)
InChIKeyIMMIVGZFVOOQJF-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.74
Rot. Bonds4

About ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate (PubChem CID 113208788) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate
PubChem CID113208788
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Nameethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H20ClN3O4/c1-2-26-18(25)22-7-5-12(6-8-22)21-17(24)16(23)14-10-20-15-9-11(19)3-4-13(14)15/h3-4,9-10,12,20H,2,5-8H2,1H3,(H,21,24)
InChIKeyIMMIVGZFVOOQJF-UHFFFAOYSA-N
XLogP2.74
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]benzoate
CID 113208895
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 113204728
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]piperidine-1-carboxylate
CID 2815508
ethyl 4-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 113209618
ethyl 4-[[(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]amino]piperidine-1-carboxylate
CID 41118330
ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531749
ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 110413453
butyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561579
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate (CID 113208788) is ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(=O)c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The InChIKey is IMMIVGZFVOOQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-2-26-18(25)22-7-5-12(6-8-22)21-17(24)16(23)14-10-20-15-9-11(19)3-4-13(14)15/h3-4,9-10,12,20H,2,5-8H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113208788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).