5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid

C19H18ClNO4S — CID 68675732

IUPAC5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO4S/c20-15-10-11-18-14(12-15)13-16(6-4-5-9-19(22)23)21(18)26(24,25)17-7-2-1-3-8-17/h1-3,7-8,10-13H,4-6,9H2,(H,22,23)
InChIKeyHFOFVSOVDSIJPA-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.33
Rot. Bonds7

About 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid

5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid (PubChem CID 68675732) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid
PubChem CID68675732
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO4S/c20-15-10-11-18-14(12-15)13-16(6-4-5-9-19(22)23)21(18)26(24,25)17-7-2-1-3-8-17/h1-3,7-8,10-13H,4-6,9H2,(H,22,23)
InChIKeyHFOFVSOVDSIJPA-UHFFFAOYSA-N
XLogP4.33
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid?
The IUPAC name of 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid (CID 68675732) is 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid?
The canonical SMILES for 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid?
The InChIKey is HFOFVSOVDSIJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c20-15-10-11-18-14(12-15)13-16(6-4-5-9-19(22)23)21(18)26(24,25)17-7-2-1-3-8-17/h1-3,7-8,10-13H,4-6,9H2,(H,22,23).
What are the key properties of 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid?
5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid has a molecular weight of 391.88 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid is sourced from PubChem (CID 68675732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).