5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol

C20H21N2O+ — CID 70252253

IUPAC5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol
SMILESC=CCC(c1ccc[n+](CC=C)c1)c1ccc2[nH]ccc2c1O
InChIInChI=1S/C20H20N2O/c1-3-6-16(15-7-5-13-22(14-15)12-4-2)17-8-9-19-18(20(17)23)10-11-21-19/h3-5,7-11,13-14,16,21H,1-2,6,12H2/p+1
InChIKeyQSPZUTPDGFINSW-UHFFFAOYSA-O
MW305.40 g/mol
LogP4.05
Rot. Bonds6

About 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol

5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol (PubChem CID 70252253) has the molecular formula C20H21N2O+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol.

Molecular Properties

Compound Name5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol
PubChem CID70252253
Molecular FormulaC20H21N2O+
Molecular Weight305.40 g/mol
Exact Mass305.16
IUPAC Name5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol
SMILESC=CCC(c1ccc[n+](CC=C)c1)c1ccc2[nH]ccc2c1O
InChIInChI=1S/C20H20N2O/c1-3-6-16(15-7-5-13-22(14-15)12-4-2)17-8-9-19-18(20(17)23)10-11-21-19/h3-5,7-11,13-14,16,21H,1-2,6,12H2/p+1
InChIKeyQSPZUTPDGFINSW-UHFFFAOYSA-O
XLogP4.05
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol?
The IUPAC name of 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol (CID 70252253) is 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol.
What is the SMILES notation for 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol?
The canonical SMILES for 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol is C=CCC(c1ccc[n+](CC=C)c1)c1ccc2[nH]ccc2c1O.
What is the InChIKey of 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol?
The InChIKey is QSPZUTPDGFINSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2O/c1-3-6-16(15-7-5-13-22(14-15)12-4-2)17-8-9-19-18(20(17)23)10-11-21-19/h3-5,7-11,13-14,16,21H,1-2,6,12H2/p+1.
What are the key properties of 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol?
5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol has a molecular weight of 305.40 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-prop-2-enylpyridin-1-ium-3-yl)but-3-enyl]-1H-indol-4-ol is sourced from PubChem (CID 70252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).