4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol

C21H24NO2+ — CID 140918384

IUPAC4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol
SMILESC=CC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C21H23NO2/c1-4-20-21(2,3)18-8-5-6-9-19(18)22(20)14-7-15-24-17-12-10-16(23)11-13-17/h4-6,8-13H,1,7,14-15H2,2-3H3/p+1
InChIKeyRPNAFGFQBWYKIG-UHFFFAOYSA-O
MW322.43 g/mol
LogP4.42
Rot. Bonds6

About 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol

4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol (PubChem CID 140918384) has the molecular formula C21H24NO2+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol.

Molecular Properties

Compound Name4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol
PubChem CID140918384
Molecular FormulaC21H24NO2+
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol
SMILESC=CC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C21H23NO2/c1-4-20-21(2,3)18-8-5-6-9-19(18)22(20)14-7-15-24-17-12-10-16(23)11-13-17/h4-6,8-13H,1,7,14-15H2,2-3H3/p+1
InChIKeyRPNAFGFQBWYKIG-UHFFFAOYSA-O
XLogP4.42
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol?
The IUPAC name of 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol (CID 140918384) is 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol.
What is the SMILES notation for 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol?
The canonical SMILES for 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol is C=CC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol?
The InChIKey is RPNAFGFQBWYKIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO2/c1-4-20-21(2,3)18-8-5-6-9-19(18)22(20)14-7-15-24-17-12-10-16(23)11-13-17/h4-6,8-13H,1,7,14-15H2,2-3H3/p+1.
What are the key properties of 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol?
4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol has a molecular weight of 322.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethenyl-3,3-dimethylindol-1-ium-1-yl)propoxy]phenol is sourced from PubChem (CID 140918384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).