[5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone

C22H31N3O2S — CID 143170987

IUPAC[5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone
SMILESCC1CC(C)CN(S(=O)c2ccc3c(c2)cc(C(=O)N2CCCCC2)n3C)C1
InChIInChI=1S/C22H31N3O2S/c1-16-11-17(2)15-25(14-16)28(27)19-7-8-20-18(12-19)13-21(23(20)3)22(26)24-9-5-4-6-10-24/h7-8,12-13,16-17H,4-6,9-11,14-15H2,1-3H3
InChIKeyJCGJOROEMUHGJD-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.80
Rot. Bonds3

About [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone

[5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone (PubChem CID 143170987) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone
PubChem CID143170987
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name[5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone
SMILESCC1CC(C)CN(S(=O)c2ccc3c(c2)cc(C(=O)N2CCCCC2)n3C)C1
InChIInChI=1S/C22H31N3O2S/c1-16-11-17(2)15-25(14-16)28(27)19-7-8-20-18(12-19)13-21(23(20)3)22(26)24-9-5-4-6-10-24/h7-8,12-13,16-17H,4-6,9-11,14-15H2,1-3H3
InChIKeyJCGJOROEMUHGJD-UHFFFAOYSA-N
XLogP3.80
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone (CID 143170987) is [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone is CC1CC(C)CN(S(=O)c2ccc3c(c2)cc(C(=O)N2CCCCC2)n3C)C1.
What is the InChIKey of [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is JCGJOROEMUHGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-16-11-17(2)15-25(14-16)28(27)19-7-8-20-18(12-19)13-21(23(20)3)22(26)24-9-5-4-6-10-24/h7-8,12-13,16-17H,4-6,9-11,14-15H2,1-3H3.
What are the key properties of [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone?
[5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 401.58 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 143170987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).