1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium

C15H22N2O — CID 166016894

IUPAC1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium
SMILES[CH2-][NH+]1CCc2c(CN3CC[C@H](OC)C3)cccc21
InChIInChI=1S/C15H22N2O/c1-16-8-7-14-12(4-3-5-15(14)16)10-17-9-6-13(11-17)18-2/h3-5,13,16H,1,6-11H2,2H3/t13-/m0/s1
InChIKeyASPZVEJGIXPYFH-ZDUSSCGKSA-N
MW246.35 g/mol
LogP0.77
Rot. Bonds3

About 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium

1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium (PubChem CID 166016894) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium
PubChem CID166016894
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium
SMILES[CH2-][NH+]1CCc2c(CN3CC[C@H](OC)C3)cccc21
InChIInChI=1S/C15H22N2O/c1-16-8-7-14-12(4-3-5-15(14)16)10-17-9-6-13(11-17)18-2/h3-5,13,16H,1,6-11H2,2H3/t13-/m0/s1
InChIKeyASPZVEJGIXPYFH-ZDUSSCGKSA-N
XLogP0.77
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800
2-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]phenol
CID 103542192
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647805
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857
[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methanamine
CID 103531169
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
1-[(2-fluorophenyl)methyl]-3-methoxypiperidine
CID 136523280
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium?
The IUPAC name of 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium (CID 166016894) is 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium.
What is the SMILES notation for 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium?
The canonical SMILES for 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium is [CH2-][NH+]1CCc2c(CN3CC[C@H](OC)C3)cccc21.
What is the InChIKey of 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium?
The InChIKey is ASPZVEJGIXPYFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O/c1-16-8-7-14-12(4-3-5-15(14)16)10-17-9-6-13(11-17)18-2/h3-5,13,16H,1,6-11H2,2H3/t13-/m0/s1.
What are the key properties of 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium?
1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium has a molecular weight of 246.35 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-2,3-dihydro-1H-indol-1-ium is sourced from PubChem (CID 166016894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).