(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole

C29H31N3O2S — CID 164562151

IUPAC(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCN1CCC(c2ccc3c(c2)[C@H](c2c[nH]c4ccccc24)N(S(=O)(=O)Cc2ccccc2)C3)CC1
InChIInChI=1S/C29H31N3O2S/c1-31-15-13-22(14-16-31)23-11-12-24-19-32(35(33,34)20-21-7-3-2-4-8-21)29(26(24)17-23)27-18-30-28-10-6-5-9-25(27)28/h2-12,17-18,22,29-30H,13-16,19-20H2,1H3/t29-/m1/s1
InChIKeyRTLMIIIYOPPPBG-GDLZYMKVSA-N
MW485.65 g/mol
LogP5.41
Rot. Bonds5

About (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole

(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole (PubChem CID 164562151) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
PubChem CID164562151
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCN1CCC(c2ccc3c(c2)[C@H](c2c[nH]c4ccccc24)N(S(=O)(=O)Cc2ccccc2)C3)CC1
InChIInChI=1S/C29H31N3O2S/c1-31-15-13-22(14-16-31)23-11-12-24-19-32(35(33,34)20-21-7-3-2-4-8-21)29(26(24)17-23)27-18-30-28-10-6-5-9-25(27)28/h2-12,17-18,22,29-30H,13-16,19-20H2,1H3/t29-/m1/s1
InChIKeyRTLMIIIYOPPPBG-GDLZYMKVSA-N
XLogP5.41
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole (CID 164562151) is (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole is CN1CCC(c2ccc3c(c2)[C@H](c2c[nH]c4ccccc24)N(S(=O)(=O)Cc2ccccc2)C3)CC1.
What is the InChIKey of (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is RTLMIIIYOPPPBG-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-31-15-13-22(14-16-31)23-11-12-24-19-32(35(33,34)20-21-7-3-2-4-8-21)29(26(24)17-23)27-18-30-28-10-6-5-9-25(27)28/h2-12,17-18,22,29-30H,13-16,19-20H2,1H3/t29-/m1/s1.
What are the key properties of (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 485.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 164562151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).