(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C22H25N5O3S — CID 43018822

IUPAC(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCC1Cc2cc(C(=O)N3CCC(c4nnc5ccccn45)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H25N5O3S/c1-15-13-18-14-17(6-7-19(18)27(15)31(2,29)30)22(28)25-11-8-16(9-12-25)21-24-23-20-5-3-4-10-26(20)21/h3-7,10,14-16H,8-9,11-13H2,1-2H3
InChIKeyPGTYLHWXFJIYIF-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.46
Rot. Bonds3

About (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 43018822) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID43018822
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCC1Cc2cc(C(=O)N3CCC(c4nnc5ccccn45)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H25N5O3S/c1-15-13-18-14-17(6-7-19(18)27(15)31(2,29)30)22(28)25-11-8-16(9-12-25)21-24-23-20-5-3-4-10-26(20)21/h3-7,10,14-16H,8-9,11-13H2,1-2H3
InChIKeyPGTYLHWXFJIYIF-UHFFFAOYSA-N
XLogP2.46
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 43018822) is (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is CC1Cc2cc(C(=O)N3CCC(c4nnc5ccccn45)CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is PGTYLHWXFJIYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-13-18-14-17(6-7-19(18)27(15)31(2,29)30)22(28)25-11-8-16(9-12-25)21-24-23-20-5-3-4-10-26(20)21/h3-7,10,14-16H,8-9,11-13H2,1-2H3.
What are the key properties of (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 439.54 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 43018822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).