3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole

C21H28N4+2 — CID 7106173

IUPAC3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
SMILESCC[NH+]1CC[NH+]([C@H](c2ccccn2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H26N4/c1-3-24-12-14-25(15-13-24)21(19-10-6-7-11-22-19)20-16(2)23-18-9-5-4-8-17(18)20/h4-11,21,23H,3,12-15H2,1-2H3/p+2/t21-/m1/s1
InChIKeyHTYVABBUQLNZKB-OAQYLSRUSA-P
MW336.48 g/mol
LogP0.76
Rot. Bonds4

About 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole

3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole (PubChem CID 7106173) has the molecular formula C21H28N4+2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
PubChem CID7106173
Molecular FormulaC21H28N4+2
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
SMILESCC[NH+]1CC[NH+]([C@H](c2ccccn2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H26N4/c1-3-24-12-14-25(15-13-24)21(19-10-6-7-11-22-19)20-16(2)23-18-9-5-4-8-17(18)20/h4-11,21,23H,3,12-15H2,1-2H3/p+2/t21-/m1/s1
InChIKeyHTYVABBUQLNZKB-OAQYLSRUSA-P
XLogP0.76
TPSA37.56 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole
CID 7113557
ethyl 1-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidin-1-ium-4-carboxylate
CID 6988624
(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethanol
CID 696635
3-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5056524
2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7024265
5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol
CID 7762088
4-methyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]aniline
CID 4124907
3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5182882
3-[imidazol-1-yl(pyridin-2-yl)methyl]-2-methyl-1H-indole
CID 110453783
2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7150241
2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
CID 7165575
4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium
CID 4065680

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole (CID 7106173) is 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole is CC[NH+]1CC[NH+]([C@H](c2ccccn2)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole?
The InChIKey is HTYVABBUQLNZKB-OAQYLSRUSA-P. The full InChI is InChI=1S/C21H26N4/c1-3-24-12-14-25(15-13-24)21(19-10-6-7-11-22-19)20-16(2)23-18-9-5-4-8-17(18)20/h4-11,21,23H,3,12-15H2,1-2H3/p+2/t21-/m1/s1.
What are the key properties of 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole?
3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole has a molecular weight of 336.48 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole is sourced from PubChem (CID 7106173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).