3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole

C21H25N2+ — CID 124909726

IUPAC3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole
SMILESC[N@+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C21H25N2/c1-23(16-17-9-3-2-4-10-17)14-8-7-13-21(23)19-15-22-20-12-6-5-11-18(19)20/h2-6,9-12,15,21-22H,7-8,13-14,16H2,1H3/q+1/t21-,23-/m1/s1
InChIKeyCASFNYGDAWOYFW-FYYLOGMGSA-N
MW305.45 g/mol
LogP5.04
Rot. Bonds3

About 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole

3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole (PubChem CID 124909726) has the molecular formula C21H25N2+ and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole.

Molecular Properties

Compound Name3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole
PubChem CID124909726
Molecular FormulaC21H25N2+
Molecular Weight305.45 g/mol
Exact Mass305.20
IUPAC Name3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole
SMILESC[N@+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C21H25N2/c1-23(16-17-9-3-2-4-10-17)14-8-7-13-21(23)19-15-22-20-12-6-5-11-18(19)20/h2-6,9-12,15,21-22H,7-8,13-14,16H2,1H3/q+1/t21-,23-/m1/s1
InChIKeyCASFNYGDAWOYFW-FYYLOGMGSA-N
XLogP5.04
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(6R,15S)-6,15-bis(1H-indol-3-yl)-6,7,8,9,10,11,12,13,14,15-decahydro-5H-cyclododeca[b]indole
CID 155805566
3-(oxan-2-yl)-1H-indole
CID 174577844
1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
CID 166930456
ethane;3-piperidin-4-yl-1H-indole
CID 91036207
1-(1-benzylpiperidin-1-ium-1-yl)-2-[2-(1H-indol-3-yl)ethyl]hydrazine
CID 57267680
1-benzyl-2-(1H-indol-3-yl)-6-methyl-3,4-dihydro-2H-quinoline
CID 132537219
[3-(1H-indol-3-yl)cyclohepten-1-yl]oxy-tri(propan-2-yl)silane
CID 100961891
1-amino-2-(1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 91316564
3-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-indole
CID 136580194
3-(1H-indol-3-yl)oxiran-2-ol
CID 123804780
methane;3-piperidin-4-yl-1H-indole
CID 70444570
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole?
The IUPAC name of 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole (CID 124909726) is 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole.
What is the SMILES notation for 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole?
The canonical SMILES for 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole is C[N@+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole?
The InChIKey is CASFNYGDAWOYFW-FYYLOGMGSA-N. The full InChI is InChI=1S/C21H25N2/c1-23(16-17-9-3-2-4-10-17)14-8-7-13-21(23)19-15-22-20-12-6-5-11-18(19)20/h2-6,9-12,15,21-22H,7-8,13-14,16H2,1H3/q+1/t21-,23-/m1/s1.
What are the key properties of 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole?
3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole has a molecular weight of 305.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole is sourced from PubChem (CID 124909726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).