[3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C25H36N4O — CID 68566051

IUPAC[3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)CC1CC(c2c[nH]c3cc(C(=O)N4CCN(C(C)C)CC4)ccc23)=CCN1
InChIInChI=1S/C25H36N4O/c1-17(2)13-21-14-19(7-8-26-21)23-16-27-24-15-20(5-6-22(23)24)25(30)29-11-9-28(10-12-29)18(3)4/h5-7,15-18,21,26-27H,8-14H2,1-4H3
InChIKeyHTQCYRHEHNOMPM-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.13
Rot. Bonds5

About [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 68566051) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID68566051
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name[3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)CC1CC(c2c[nH]c3cc(C(=O)N4CCN(C(C)C)CC4)ccc23)=CCN1
InChIInChI=1S/C25H36N4O/c1-17(2)13-21-14-19(7-8-26-21)23-16-27-24-15-20(5-6-22(23)24)25(30)29-11-9-28(10-12-29)18(3)4/h5-7,15-18,21,26-27H,8-14H2,1-4H3
InChIKeyHTQCYRHEHNOMPM-UHFFFAOYSA-N
XLogP4.13
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 68566051) is [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)CC1CC(c2c[nH]c3cc(C(=O)N4CCN(C(C)C)CC4)ccc23)=CCN1.
What is the InChIKey of [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is HTQCYRHEHNOMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-17(2)13-21-14-19(7-8-26-21)23-16-27-24-15-20(5-6-22(23)24)25(30)29-11-9-28(10-12-29)18(3)4/h5-7,15-18,21,26-27H,8-14H2,1-4H3.
What are the key properties of [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 408.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 68566051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).