5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol

C22H20ClN2O+ — CID 137271278

IUPAC5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol
SMILESC[N+]1=C(C=Cc2cc(Cl)c3cccnc3c2O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H19ClN2O/c1-22(2)16-8-4-5-9-18(16)25(3)19(22)11-10-14-13-17(23)15-7-6-12-24-20(15)21(14)26/h4-13H,1-3H3/p+1
InChIKeyKRVBBBSQEXZGAV-UHFFFAOYSA-O
MW363.87 g/mol
LogP5.31
Rot. Bonds2

About 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol

5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol (PubChem CID 137271278) has the molecular formula C22H20ClN2O+ and a molecular weight of 363.87 g/mol. Its IUPAC name is 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol
PubChem CID137271278
Molecular FormulaC22H20ClN2O+
Molecular Weight363.87 g/mol
Exact Mass363.13
IUPAC Name5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol
SMILESC[N+]1=C(C=Cc2cc(Cl)c3cccnc3c2O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H19ClN2O/c1-22(2)16-8-4-5-9-18(16)25(3)19(22)11-10-14-13-17(23)15-7-6-12-24-20(15)21(14)26/h4-13H,1-3H3/p+1
InChIKeyKRVBBBSQEXZGAV-UHFFFAOYSA-O
XLogP5.31
TPSA36.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol (CID 137271278) is 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol is C[N+]1=C(C=Cc2cc(Cl)c3cccnc3c2O)C(C)(C)c2ccccc21.
What is the InChIKey of 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol?
The InChIKey is KRVBBBSQEXZGAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClN2O/c1-22(2)16-8-4-5-9-18(16)25(3)19(22)11-10-14-13-17(23)15-7-6-12-24-20(15)21(14)26/h4-13H,1-3H3/p+1.
What are the key properties of 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol?
5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol has a molecular weight of 363.87 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol is sourced from PubChem (CID 137271278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).