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

C21H22ClNO4S — CID 44600159

IUPAC4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C21H22ClNO4S/c1-14(2)15-5-3-7-19(13-15)28(26,27)23-18(6-4-8-21(24)25)12-16-11-17(22)9-10-20(16)23/h3,5,7,9-14H,4,6,8H2,1-2H3,(H,24,25)
InChIKeyQFFRWDKQDGTMAX-UHFFFAOYSA-N
MW419.93 g/mol
LogP5.06
Rot. Bonds7

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

4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid (PubChem CID 44600159) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
PubChem CID44600159
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C21H22ClNO4S/c1-14(2)15-5-3-7-19(13-15)28(26,27)23-18(6-4-8-21(24)25)12-16-11-17(22)9-10-20(16)23/h3,5,7,9-14H,4,6,8H2,1-2H3,(H,24,25)
InChIKeyQFFRWDKQDGTMAX-UHFFFAOYSA-N
XLogP5.06
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid (CID 44600159) is 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid is CC(C)c1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1.
What is the InChIKey of 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid?
The InChIKey is QFFRWDKQDGTMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-14(2)15-5-3-7-19(13-15)28(26,27)23-18(6-4-8-21(24)25)12-16-11-17(22)9-10-20(16)23/h3,5,7,9-14H,4,6,8H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid?
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid has a molecular weight of 419.93 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid is sourced from PubChem (CID 44600159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).