2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline

C24H20N2O2S — CID 4664423

IUPAC2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H20N2O2S/c27-29(28,17-18-8-2-1-3-9-18)26-15-14-19-10-4-5-11-20(19)24(26)22-16-25-23-13-7-6-12-21(22)23/h1-16,24-25H,17H2
InChIKeyYCOHEPDJLXZVBZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.07
Rot. Bonds4

About 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline

2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline (PubChem CID 4664423) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline.

Molecular Properties

Compound Name2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
PubChem CID4664423
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H20N2O2S/c27-29(28,17-18-8-2-1-3-9-18)26-15-14-19-10-4-5-11-20(19)24(26)22-16-25-23-13-7-6-12-21(22)23/h1-16,24-25H,17H2
InChIKeyYCOHEPDJLXZVBZ-UHFFFAOYSA-N
XLogP5.07
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
The IUPAC name of 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline (CID 4664423) is 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline.
What is the SMILES notation for 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
The canonical SMILES for 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline is O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
The InChIKey is YCOHEPDJLXZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-29(28,17-18-8-2-1-3-9-18)26-15-14-19-10-4-5-11-20(19)24(26)22-16-25-23-13-7-6-12-21(22)23/h1-16,24-25H,17H2.
What are the key properties of 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline has a molecular weight of 400.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline is sourced from PubChem (CID 4664423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).