4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline

C23H21N3O3S — CID 146680920

IUPAC4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline
SMILESCOc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12
InChIInChI=1S/C23H21N3O3S/c1-29-18-6-7-22-20(12-18)21(16-8-10-24-11-9-16)15-26(22)30(27,28)23-14-25-13-17-4-2-3-5-19(17)23/h2-8,12-15,24H,9-11H2,1H3
InChIKeyGSHJIIAYCVNFDZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.81
Rot. Bonds4

About 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline

4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline (PubChem CID 146680920) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline
PubChem CID146680920
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline
SMILESCOc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12
InChIInChI=1S/C23H21N3O3S/c1-29-18-6-7-22-20(12-18)21(16-8-10-24-11-9-16)15-26(22)30(27,28)23-14-25-13-17-4-2-3-5-19(17)23/h2-8,12-15,24H,9-11H2,1H3
InChIKeyGSHJIIAYCVNFDZ-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
The IUPAC name of 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline (CID 146680920) is 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
The canonical SMILES for 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline is COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12.
What is the InChIKey of 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
The InChIKey is GSHJIIAYCVNFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-29-18-6-7-22-20(12-18)21(16-8-10-24-11-9-16)15-26(22)30(27,28)23-14-25-13-17-4-2-3-5-19(17)23/h2-8,12-15,24H,9-11H2,1H3.
What are the key properties of 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline?
4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline has a molecular weight of 419.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)indol-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 146680920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).