5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole

C18H21N2+ — CID 18345294

IUPAC5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole
SMILESCCCCc1ccc2[nH]c(C[n+]3ccccc3)cc2c1
InChIInChI=1S/C18H21N2/c1-2-3-7-15-8-9-18-16(12-15)13-17(19-18)14-20-10-5-4-6-11-20/h4-6,8-13,19H,2-3,7,14H2,1H3/q+1
InChIKeyTVQPBFZFVKAKRB-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.85
Rot. Bonds5

About 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole

5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole (PubChem CID 18345294) has the molecular formula C18H21N2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole.

Molecular Properties

Compound Name5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole
PubChem CID18345294
Molecular FormulaC18H21N2+
Molecular Weight265.38 g/mol
Exact Mass265.17
IUPAC Name5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole
SMILESCCCCc1ccc2[nH]c(C[n+]3ccccc3)cc2c1
InChIInChI=1S/C18H21N2/c1-2-3-7-15-8-9-18-16(12-15)13-17(19-18)14-20-10-5-4-6-11-20/h4-6,8-13,19H,2-3,7,14H2,1H3/q+1
InChIKeyTVQPBFZFVKAKRB-UHFFFAOYSA-N
XLogP3.85
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole?
The IUPAC name of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole (CID 18345294) is 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole.
What is the SMILES notation for 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole?
The canonical SMILES for 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole is CCCCc1ccc2[nH]c(C[n+]3ccccc3)cc2c1.
What is the InChIKey of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole?
The InChIKey is TVQPBFZFVKAKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2/c1-2-3-7-15-8-9-18-16(12-15)13-17(19-18)14-20-10-5-4-6-11-20/h4-6,8-13,19H,2-3,7,14H2,1H3/q+1.
What are the key properties of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole?
5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole has a molecular weight of 265.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole is sourced from PubChem (CID 18345294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).