ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate

C23H20ClNO3S — CID 68976346

IUPACethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2ccccc12
InChIInChI=1S/C23H20ClNO3S/c1-2-28-23(27)11-18(26)9-15-12-25(21-6-4-3-5-19(15)21)13-16-14-29-22-8-7-17(24)10-20(16)22/h3-8,10,12,14H,2,9,11,13H2,1H3
InChIKeyAHYVONXJTIQJLF-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.62
Rot. Bonds7

About ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate

ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate (PubChem CID 68976346) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate
PubChem CID68976346
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Nameethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2ccccc12
InChIInChI=1S/C23H20ClNO3S/c1-2-28-23(27)11-18(26)9-15-12-25(21-6-4-3-5-19(15)21)13-16-14-29-22-8-7-17(24)10-20(16)22/h3-8,10,12,14H,2,9,11,13H2,1H3
InChIKeyAHYVONXJTIQJLF-UHFFFAOYSA-N
XLogP5.62
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate
CID 70295309
2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide
CID 89207065
2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
CID 143738311
2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
CID 143738252
2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid
CID 70293994
ethyl 4-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]acetyl]piperazine-1-carboxylate
CID 41108922
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
N-[3-acetamido-5-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(2-oxoethyl)indol-6-yl]phenyl]acetamide
CID 89207228
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 3-oxo-4-(4-oxoquinolin-1-yl)butanoate
CID 63899087
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
CID 15816638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate (CID 68976346) is ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate is CCOC(=O)CC(=O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2ccccc12.
What is the InChIKey of ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate?
The InChIKey is AHYVONXJTIQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-2-28-23(27)11-18(26)9-15-12-25(21-6-4-3-5-19(15)21)13-16-14-29-22-8-7-17(24)10-20(16)22/h3-8,10,12,14H,2,9,11,13H2,1H3.
What are the key properties of ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate?
ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate has a molecular weight of 425.94 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-3-oxobutanoate is sourced from PubChem (CID 68976346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).