3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole

C13H17N2+ — CID 6947990

IUPAC3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
SMILESc1ccc2c(C[NH+]3CCCC3)c[nH]c2c1
InChIInChI=1S/C13H16N2/c1-2-6-13-12(5-1)11(9-14-13)10-15-7-3-4-8-15/h1-2,5-6,9,14H,3-4,7-8,10H2/p+1
InChIKeyZIIMZMSKBKAABD-UHFFFAOYSA-O
MW201.29 g/mol
LogP1.35
Rot. Bonds2

About 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole

3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole (PubChem CID 6947990) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole.

Molecular Properties

Compound Name3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
PubChem CID6947990
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
SMILESc1ccc2c(C[NH+]3CCCC3)c[nH]c2c1
InChIInChI=1S/C13H16N2/c1-2-6-13-12(5-1)11(9-14-13)10-15-7-3-4-8-15/h1-2,5-6,9,14H,3-4,7-8,10H2/p+1
InChIKeyZIIMZMSKBKAABD-UHFFFAOYSA-O
XLogP1.35
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
CID 5070524
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832
3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 6981566
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 4746245
[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium
CID 117072010
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
CID 135044640
CID 135044640
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
1-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone
CID 6938363
1H-indol-3-ylmethylphosphane;hydrochloride
CID 173452856

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole?
The IUPAC name of 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole (CID 6947990) is 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole.
What is the SMILES notation for 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole?
The canonical SMILES for 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole is c1ccc2c(C[NH+]3CCCC3)c[nH]c2c1.
What is the InChIKey of 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole?
The InChIKey is ZIIMZMSKBKAABD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2/c1-2-6-13-12(5-1)11(9-14-13)10-15-7-3-4-8-15/h1-2,5-6,9,14H,3-4,7-8,10H2/p+1.
What are the key properties of 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole?
3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole has a molecular weight of 201.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole is sourced from PubChem (CID 6947990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).