methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate

C23H21ClN2O5S — CID 68675957

IUPACmethyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(ccn2C(C)=O)c1
InChIInChI=1S/C23H21ClN2O5S/c1-15(27)25-11-10-16-14-20(7-9-21(16)25)32(29,30)26-19(4-3-5-23(28)31-2)13-17-12-18(24)6-8-22(17)26/h6-14H,3-5H2,1-2H3
InChIKeyNZRFKGBSGUUYHE-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.64
Rot. Bonds6

About methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate

methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate (PubChem CID 68675957) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
PubChem CID68675957
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Namemethyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(ccn2C(C)=O)c1
InChIInChI=1S/C23H21ClN2O5S/c1-15(27)25-11-10-16-14-20(7-9-21(16)25)32(29,30)26-19(4-3-5-23(28)31-2)13-17-12-18(24)6-8-22(17)26/h6-14H,3-5H2,1-2H3
InChIKeyNZRFKGBSGUUYHE-UHFFFAOYSA-N
XLogP4.64
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate?
The IUPAC name of methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate (CID 68675957) is methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate?
The canonical SMILES for methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate is COC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(ccn2C(C)=O)c1.
What is the InChIKey of methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate?
The InChIKey is NZRFKGBSGUUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-15(27)25-11-10-16-14-20(7-9-21(16)25)32(29,30)26-19(4-3-5-23(28)31-2)13-17-12-18(24)6-8-22(17)26/h6-14H,3-5H2,1-2H3.
What are the key properties of methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate?
methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate has a molecular weight of 472.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate is sourced from PubChem (CID 68675957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).