(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline

C24H22N2O2S — CID 25259114

IUPAC(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C24H22N2O2S/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/h1-13,16,24-25H,14-15,17H2/t24-/m0/s1
InChIKeyFCZMDDWDVXBQKL-DEOSSOPVSA-N
MW402.52 g/mol
LogP4.65
Rot. Bonds4

About (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline

(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 25259114) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID25259114
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C24H22N2O2S/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/h1-13,16,24-25H,14-15,17H2/t24-/m0/s1
InChIKeyFCZMDDWDVXBQKL-DEOSSOPVSA-N
XLogP4.65
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline (CID 25259114) is (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is FCZMDDWDVXBQKL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22N2O2S/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/h1-13,16,24-25H,14-15,17H2/t24-/m0/s1.
What are the key properties of (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 402.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25259114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).