7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline

C24H22N2O2S — CID 10179254

IUPAC7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccc2c(c1)CNCC2)n1cc(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H22N2O2S/c27-29(28,22-11-10-19-12-13-25-16-20(19)15-22)26-17-21(14-18-6-2-1-3-7-18)23-8-4-5-9-24(23)26/h1-11,15,17,25H,12-14,16H2
InChIKeyMKVKAOSRGPMIRA-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.11
Rot. Bonds4

About 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline

7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10179254) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID10179254
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccc2c(c1)CNCC2)n1cc(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H22N2O2S/c27-29(28,22-11-10-19-12-13-25-16-20(19)15-22)26-17-21(14-18-6-2-1-3-7-18)23-8-4-5-9-24(23)26/h1-11,15,17,25H,12-14,16H2
InChIKeyMKVKAOSRGPMIRA-UHFFFAOYSA-N
XLogP4.11
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline (CID 10179254) is 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline is O=S(=O)(c1ccc2c(c1)CNCC2)n1cc(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MKVKAOSRGPMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-29(28,22-11-10-19-12-13-25-16-20(19)15-22)26-17-21(14-18-6-2-1-3-7-18)23-8-4-5-9-24(23)26/h1-11,15,17,25H,12-14,16H2.
What are the key properties of 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline?
7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 402.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10179254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).