ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate

C21H21NO4S — CID 71590282

IUPACethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)CCCC(=O)n2ccc3ccccc32)cc1
InChIInChI=1S/C21H21NO4S/c1-2-26-21(24)17-9-11-18(12-10-17)27(25)15-5-8-20(23)22-14-13-16-6-3-4-7-19(16)22/h3-4,6-7,9-14H,2,5,8,15H2,1H3
InChIKeyLIUFUIJKFMSBSM-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.05
Rot. Bonds7

About ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate

ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate (PubChem CID 71590282) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate
PubChem CID71590282
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)CCCC(=O)n2ccc3ccccc32)cc1
InChIInChI=1S/C21H21NO4S/c1-2-26-21(24)17-9-11-18(12-10-17)27(25)15-5-8-20(23)22-14-13-16-6-3-4-7-19(16)22/h3-4,6-7,9-14H,2,5,8,15H2,1H3
InChIKeyLIUFUIJKFMSBSM-UHFFFAOYSA-N
XLogP4.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate?
The IUPAC name of ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate (CID 71590282) is ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate.
What is the SMILES notation for ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate?
The canonical SMILES for ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate is CCOC(=O)c1ccc(S(=O)CCCC(=O)n2ccc3ccccc32)cc1.
What is the InChIKey of ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate?
The InChIKey is LIUFUIJKFMSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-2-26-21(24)17-9-11-18(12-10-17)27(25)15-5-8-20(23)22-14-13-16-6-3-4-7-19(16)22/h3-4,6-7,9-14H,2,5,8,15H2,1H3.
What are the key properties of ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate?
ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate has a molecular weight of 383.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-indol-1-yl-4-oxobutyl)sulfinylbenzoate is sourced from PubChem (CID 71590282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).