N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride

C32H42ClN3O8 — CID 157056360

IUPACN,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride
SMILESCCN(CC)CC.CCO.CCOC(=O)C(=O)c1c[nH]c2cc(OC)ccc12.COc1ccc2c(C(=O)C(=O)Cl)c[nH]c2c1
InChIInChI=1S/C13H13NO4.C11H8ClNO3.C6H15N.C2H6O/c1-3-18-13(16)12(15)10-7-14-11-6-8(17-2)4-5-9(10)11;1-16-6-2-3-7-8(10(14)11(12)15)5-13-9(7)4-6;1-4-7(5-2)6-3;1-2-3/h4-7,14H,3H2,1-2H3;2-5,13H,1H3;4-6H2,1-3H3;3H,2H2,1H3
InChIKeyAAUOEOIFSRJILP-UHFFFAOYSA-N
MW632.15 g/mol
LogP5.39
Rot. Bonds10

About N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride

N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride (PubChem CID 157056360) has the molecular formula C32H42ClN3O8 and a molecular weight of 632.15 g/mol. Its IUPAC name is N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride.

Molecular Properties

Compound NameN,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride
PubChem CID157056360
Molecular FormulaC32H42ClN3O8
Molecular Weight632.15 g/mol
Exact Mass631.27
IUPAC NameN,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride
SMILESCCN(CC)CC.CCO.CCOC(=O)C(=O)c1c[nH]c2cc(OC)ccc12.COc1ccc2c(C(=O)C(=O)Cl)c[nH]c2c1
InChIInChI=1S/C13H13NO4.C11H8ClNO3.C6H15N.C2H6O/c1-3-18-13(16)12(15)10-7-14-11-6-8(17-2)4-5-9(10)11;1-16-6-2-3-7-8(10(14)11(12)15)5-13-9(7)4-6;1-4-7(5-2)6-3;1-2-3/h4-7,14H,3H2,1-2H3;2-5,13H,1H3;4-6H2,1-3H3;3H,2H2,1H3
InChIKeyAAUOEOIFSRJILP-UHFFFAOYSA-N
XLogP5.39
TPSA151.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.15
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride with MolForge

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Related Compounds

2-Chloro-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 907128
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4432931
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6255512
2-Furan-2-YL-2-(1H-indol-3-YL)-ethylamine acetate
CID 24746779
(6-methoxy-1H-indol-3-yl)-phenylmethanone
CID 11459384
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5945725
(E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 118715221
(E)-3-(1H-indol-3-yl)-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile
CID 118715222
(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 118715229
(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 118715230
(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 118715286
WO2021205290, Example 59
CID 156882229

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride?
The IUPAC name of N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride (CID 157056360) is N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride.
What is the SMILES notation for N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride?
The canonical SMILES for N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride is CCN(CC)CC.CCO.CCOC(=O)C(=O)c1c[nH]c2cc(OC)ccc12.COc1ccc2c(C(=O)C(=O)Cl)c[nH]c2c1.
What is the InChIKey of N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride?
The InChIKey is AAUOEOIFSRJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4.C11H8ClNO3.C6H15N.C2H6O/c1-3-18-13(16)12(15)10-7-14-11-6-8(17-2)4-5-9(10)11;1-16-6-2-3-7-8(10(14)11(12)15)5-13-9(7)4-6;1-4-7(5-2)6-3;1-2-3/h4-7,14H,3H2,1-2H3;2-5,13H,1H3;4-6H2,1-3H3;3H,2H2,1H3.
What are the key properties of N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride?
N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride has a molecular weight of 632.15 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride is sourced from PubChem (CID 157056360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).