2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole

C21H26N3+ — CID 7150241

IUPAC2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccncc1)[NH+]1CCC(C)CC1
InChIInChI=1S/C21H25N3/c1-15-9-13-24(14-10-15)21(17-7-11-22-12-8-17)20-16(2)23-19-6-4-3-5-18(19)20/h3-8,11-12,15,21,23H,9-10,13-14H2,1-2H3/p+1/t21-/m1/s1
InChIKeyCABFEBBOJPREEP-OAQYLSRUSA-O
MW320.46 g/mol
LogP3.28
Rot. Bonds3

About 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole

2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole (PubChem CID 7150241) has the molecular formula C21H26N3+ and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
PubChem CID7150241
Molecular FormulaC21H26N3+
Molecular Weight320.46 g/mol
Exact Mass320.21
IUPAC Name2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccncc1)[NH+]1CCC(C)CC1
InChIInChI=1S/C21H25N3/c1-15-9-13-24(14-10-15)21(17-7-11-22-12-8-17)20-16(2)23-19-6-4-3-5-18(19)20/h3-8,11-12,15,21,23H,9-10,13-14H2,1-2H3/p+1/t21-/m1/s1
InChIKeyCABFEBBOJPREEP-OAQYLSRUSA-O
XLogP3.28
TPSA33.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
CID 7165575
2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7024265
2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 6984660
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate
CID 5190269
4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium
CID 4065680
2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole
CID 6922720
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
4-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]morpholine
CID 729468
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 6985100
ethyl 1-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidin-1-ium-4-carboxylate
CID 6988624
3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 7106173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole (CID 7150241) is 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole is Cc1[nH]c2ccccc2c1[C@@H](c1ccncc1)[NH+]1CCC(C)CC1.
What is the InChIKey of 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The InChIKey is CABFEBBOJPREEP-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H25N3/c1-15-9-13-24(14-10-15)21(17-7-11-22-12-8-17)20-16(2)23-19-6-4-3-5-18(19)20/h3-8,11-12,15,21,23H,9-10,13-14H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole has a molecular weight of 320.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole is sourced from PubChem (CID 7150241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).