3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline

C22H18ClN3O2S — CID 155544836

IUPAC3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cc2ccccc2cn1)n1cc(C2=CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H18ClN3O2S/c23-18-5-6-19-20(15-7-9-24-10-8-15)14-26(21(19)12-18)29(27,28)22-11-16-3-1-2-4-17(16)13-25-22/h1-7,11-14,24H,8-10H2
InChIKeyUORMCTTYFQCSGF-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.46
Rot. Bonds3

About 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline

3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline (PubChem CID 155544836) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline
PubChem CID155544836
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cc2ccccc2cn1)n1cc(C2=CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H18ClN3O2S/c23-18-5-6-19-20(15-7-9-24-10-8-15)14-26(21(19)12-18)29(27,28)22-11-16-3-1-2-4-17(16)13-25-22/h1-7,11-14,24H,8-10H2
InChIKeyUORMCTTYFQCSGF-UHFFFAOYSA-N
XLogP4.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
The IUPAC name of 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline (CID 155544836) is 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
The canonical SMILES for 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline is O=S(=O)(c1cc2ccccc2cn1)n1cc(C2=CCNCC2)c2ccc(Cl)cc21.
What is the InChIKey of 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
The InChIKey is UORMCTTYFQCSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c23-18-5-6-19-20(15-7-9-24-10-8-15)14-26(21(19)12-18)29(27,28)22-11-16-3-1-2-4-17(16)13-25-22/h1-7,11-14,24H,8-10H2.
What are the key properties of 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline has a molecular weight of 423.93 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 155544836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).