[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

C21H21ClN2O5 — CID 55704162

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2[nH]c3ccccc3c2Cl)cc1OCC
InChIInChI=1S/C21H21ClN2O5/c1-3-27-16-10-9-13(11-17(16)28-4-2)23-18(25)12-29-21(26)20-19(22)14-7-5-6-8-15(14)24-20/h5-11,24H,3-4,12H2,1-2H3,(H,23,25)
InChIKeyJANWEPJWMCDXHC-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.41
Rot. Bonds8

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (PubChem CID 55704162) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
PubChem CID55704162
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2[nH]c3ccccc3c2Cl)cc1OCC
InChIInChI=1S/C21H21ClN2O5/c1-3-27-16-10-9-13(11-17(16)28-4-2)23-18(25)12-29-21(26)20-19(22)14-7-5-6-8-15(14)24-20/h5-11,24H,3-4,12H2,1-2H3,(H,23,25)
InChIKeyJANWEPJWMCDXHC-UHFFFAOYSA-N
XLogP4.41
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-hydroxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459679
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704140
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425680
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786352
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703991
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459618
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
N-(3,4-diethoxyphenyl)-2-naphthalen-1-yloxyacetamide
CID 7860223
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459624
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (CID 55704162) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2[nH]c3ccccc3c2Cl)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The InChIKey is JANWEPJWMCDXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-3-27-16-10-9-13(11-17(16)28-4-2)23-18(25)12-29-21(26)20-19(22)14-7-5-6-8-15(14)24-20/h5-11,24H,3-4,12H2,1-2H3,(H,23,25).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate has a molecular weight of 416.86 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 55704162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).