4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid

C19H18ClNO5S — CID 68676471

IUPAC4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid
SMILESCOc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H18ClNO5S/c1-26-16-5-3-6-17(12-16)27(24,25)21-15(4-2-7-19(22)23)11-13-10-14(20)8-9-18(13)21/h3,5-6,8-12H,2,4,7H2,1H3,(H,22,23)
InChIKeyGDPIDLOAVHVSMK-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.95
Rot. Bonds7

About 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid

4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid (PubChem CID 68676471) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid
PubChem CID68676471
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid
SMILESCOc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H18ClNO5S/c1-26-16-5-3-6-17(12-16)27(24,25)21-15(4-2-7-19(22)23)11-13-10-14(20)8-9-18(13)21/h3,5-6,8-12H,2,4,7H2,1H3,(H,22,23)
InChIKeyGDPIDLOAVHVSMK-UHFFFAOYSA-N
XLogP3.95
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid (CID 68676471) is 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid is COc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1.
What is the InChIKey of 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid?
The InChIKey is GDPIDLOAVHVSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-26-16-5-3-6-17(12-16)27(24,25)21-15(4-2-7-19(22)23)11-13-10-14(20)8-9-18(13)21/h3,5-6,8-12H,2,4,7H2,1H3,(H,22,23).
What are the key properties of 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid?
4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid has a molecular weight of 407.88 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid is sourced from PubChem (CID 68676471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).