5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole

C21H26ClN3O2S — CID 141422223

IUPAC5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole
SMILESCCS(=O)(=O)N1CCC(c2cncc(N3Cc4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C21H26ClN3O2S/c1-4-28(26,27)24-8-7-15(13-24)17-9-19(12-23-11-17)25-14-16-5-6-18(22)10-20(16)21(25,2)3/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3
InChIKeyBWWXTICVNAPMKV-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.13
Rot. Bonds4

About 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole

5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole (PubChem CID 141422223) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole.

Molecular Properties

Compound Name5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole
PubChem CID141422223
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole
SMILESCCS(=O)(=O)N1CCC(c2cncc(N3Cc4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C21H26ClN3O2S/c1-4-28(26,27)24-8-7-15(13-24)17-9-19(12-23-11-17)25-14-16-5-6-18(22)10-20(16)21(25,2)3/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3
InChIKeyBWWXTICVNAPMKV-UHFFFAOYSA-N
XLogP4.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole?
The IUPAC name of 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole (CID 141422223) is 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole.
What is the SMILES notation for 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole?
The canonical SMILES for 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole is CCS(=O)(=O)N1CCC(c2cncc(N3Cc4ccc(Cl)cc4C3(C)C)c2)C1.
What is the InChIKey of 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole?
The InChIKey is BWWXTICVNAPMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-4-28(26,27)24-8-7-15(13-24)17-9-19(12-23-11-17)25-14-16-5-6-18(22)10-20(16)21(25,2)3/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3.
What are the key properties of 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole?
5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole has a molecular weight of 419.98 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole is sourced from PubChem (CID 141422223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).