(1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone

C22H26N2O3S — CID 649375

IUPAC(1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCC1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O3S/c1-17-15-20-9-5-6-10-21(20)24(17)22(25)19-11-13-23(14-12-19)28(26,27)16-18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3
InChIKeyINPMHNJUCJQTRG-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.21
Rot. Bonds4

About (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone

(1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 649375) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name(1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
PubChem CID649375
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCC1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O3S/c1-17-15-20-9-5-6-10-21(20)24(17)22(25)19-11-13-23(14-12-19)28(26,27)16-18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3
InChIKeyINPMHNJUCJQTRG-UHFFFAOYSA-N
XLogP3.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone (CID 649375) is (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone is CC1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is INPMHNJUCJQTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-15-20-9-5-6-10-21(20)24(17)22(25)19-11-13-23(14-12-19)28(26,27)16-18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3.
What are the key properties of (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone?
(1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 398.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonylpiperidin-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 649375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).