1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone

C28H36N4O — CID 164554018

IUPAC1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone
SMILESCc1cc(-c2ccc3c(C)c(C4CCN(C(=O)CC5CCNCC5)CC4)[nH]c3c2)cc(C)n1
InChIInChI=1S/C28H36N4O/c1-18-14-24(15-19(2)30-18)23-4-5-25-20(3)28(31-26(25)17-23)22-8-12-32(13-9-22)27(33)16-21-6-10-29-11-7-21/h4-5,14-15,17,21-22,29,31H,6-13,16H2,1-3H3
InChIKeyXSHSBFKVKNMYFZ-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.25
Rot. Bonds4

About 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone

1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 164554018) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone
PubChem CID164554018
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone
SMILESCc1cc(-c2ccc3c(C)c(C4CCN(C(=O)CC5CCNCC5)CC4)[nH]c3c2)cc(C)n1
InChIInChI=1S/C28H36N4O/c1-18-14-24(15-19(2)30-18)23-4-5-25-20(3)28(31-26(25)17-23)22-8-12-32(13-9-22)27(33)16-21-6-10-29-11-7-21/h4-5,14-15,17,21-22,29,31H,6-13,16H2,1-3H3
InChIKeyXSHSBFKVKNMYFZ-UHFFFAOYSA-N
XLogP5.25
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone (CID 164554018) is 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone is Cc1cc(-c2ccc3c(C)c(C4CCN(C(=O)CC5CCNCC5)CC4)[nH]c3c2)cc(C)n1.
What is the InChIKey of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is XSHSBFKVKNMYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-18-14-24(15-19(2)30-18)23-4-5-25-20(3)28(31-26(25)17-23)22-8-12-32(13-9-22)27(33)16-21-6-10-29-11-7-21/h4-5,14-15,17,21-22,29,31H,6-13,16H2,1-3H3.
What are the key properties of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone?
1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 444.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 164554018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).