1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol

C20H22Cl2N2O4S — CID 146619146

IUPAC1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CC(CCN2CCCC2O)c2ccccc21
InChIInChI=1S/C20H22Cl2N2O4S/c21-14-10-16(22)20(26)18(11-14)29(27,28)24-12-13(15-4-1-2-5-17(15)24)7-9-23-8-3-6-19(23)25/h1-2,4-5,10-11,13,19,25-26H,3,6-9,12H2
InChIKeyCTIRXDBQJFSCST-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.80
Rot. Bonds5

About 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol

1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol (PubChem CID 146619146) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol.

Molecular Properties

Compound Name1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol
PubChem CID146619146
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC Name1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CC(CCN2CCCC2O)c2ccccc21
InChIInChI=1S/C20H22Cl2N2O4S/c21-14-10-16(22)20(26)18(11-14)29(27,28)24-12-13(15-4-1-2-5-17(15)24)7-9-23-8-3-6-19(23)25/h1-2,4-5,10-11,13,19,25-26H,3,6-9,12H2
InChIKeyCTIRXDBQJFSCST-UHFFFAOYSA-N
XLogP3.80
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol?
The IUPAC name of 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol (CID 146619146) is 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol.
What is the SMILES notation for 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol?
The canonical SMILES for 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol is O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CC(CCN2CCCC2O)c2ccccc21.
What is the InChIKey of 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol?
The InChIKey is CTIRXDBQJFSCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c21-14-10-16(22)20(26)18(11-14)29(27,28)24-12-13(15-4-1-2-5-17(15)24)7-9-23-8-3-6-19(23)25/h1-2,4-5,10-11,13,19,25-26H,3,6-9,12H2.
What are the key properties of 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol?
1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol has a molecular weight of 457.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-ol is sourced from PubChem (CID 146619146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).