1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone

C25H31N3O3S — CID 134329559

IUPAC1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CS(C)(=O)=O)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C25H31N3O3S/c1-16(2)24-21-14-19(18-8-11-28(12-9-18)23(29)15-32(4,30)31)5-6-22(21)27-25(24)20-7-10-26-17(3)13-20/h5-7,10,13-14,16,18,27H,8-9,11-12,15H2,1-4H3
InChIKeyPFNWXTABUGUIHZ-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.41
Rot. Bonds5

About 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone

1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone (PubChem CID 134329559) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
PubChem CID134329559
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CS(C)(=O)=O)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C25H31N3O3S/c1-16(2)24-21-14-19(18-8-11-28(12-9-18)23(29)15-32(4,30)31)5-6-22(21)27-25(24)20-7-10-26-17(3)13-20/h5-7,10,13-14,16,18,27H,8-9,11-12,15H2,1-4H3
InChIKeyPFNWXTABUGUIHZ-UHFFFAOYSA-N
XLogP4.41
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone (CID 134329559) is 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CS(C)(=O)=O)CC4)cc3c2C(C)C)ccn1.
What is the InChIKey of 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is PFNWXTABUGUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-16(2)24-21-14-19(18-8-11-28(12-9-18)23(29)15-32(4,30)31)5-6-22(21)27-25(24)20-7-10-26-17(3)13-20/h5-7,10,13-14,16,18,27H,8-9,11-12,15H2,1-4H3.
What are the key properties of 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 453.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 134329559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).