3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol

C25H27N2O+ — CID 72707573

IUPAC3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
SMILESCC(C)c1ccc2c(/C=C/c3cc[n+](CCCO)c4ccccc34)c[nH]c2c1
InChIInChI=1S/C25H26N2O/c1-18(2)20-10-11-22-21(17-26-24(22)16-20)9-8-19-12-14-27(13-5-15-28)25-7-4-3-6-23(19)25/h3-4,6-12,14,16-18,28H,5,13,15H2,1-2H3/p+1
InChIKeyGFDBBZDZWPASTM-UHFFFAOYSA-O
MW371.50 g/mol
LogP5.28
Rot. Bonds6

About 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol

3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol (PubChem CID 72707573) has the molecular formula C25H27N2O+ and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
PubChem CID72707573
Molecular FormulaC25H27N2O+
Molecular Weight371.50 g/mol
Exact Mass371.21
IUPAC Name3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
SMILESCC(C)c1ccc2c(/C=C/c3cc[n+](CCCO)c4ccccc34)c[nH]c2c1
InChIInChI=1S/C25H26N2O/c1-18(2)20-10-11-22-21(17-26-24(22)16-20)9-8-19-12-14-27(13-5-15-28)25-7-4-3-6-23(19)25/h3-4,6-12,14,16-18,28H,5,13,15H2,1-2H3/p+1
InChIKeyGFDBBZDZWPASTM-UHFFFAOYSA-O
XLogP5.28
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
CID 6438008
5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene
CID 126738888
N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
CID 67675699
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
1-(1H-indol-3-yl)-N-(4-propan-2-ylphenyl)methanimine
CID 3459519
1-[8-(4-aminoquinolin-1-ium-1-yl)octyl]quinolin-1-ium-4-amine
CID 10842005
3-fluoro-6-propan-2-yl-1H-indole
CID 176945833
9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole
CID 58598945
2-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164992820
2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164820490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol (CID 72707573) is 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol is CC(C)c1ccc2c(/C=C/c3cc[n+](CCCO)c4ccccc34)c[nH]c2c1.
What is the InChIKey of 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol?
The InChIKey is GFDBBZDZWPASTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O/c1-18(2)20-10-11-22-21(17-26-24(22)16-20)9-8-19-12-14-27(13-5-15-28)25-7-4-3-6-23(19)25/h3-4,6-12,14,16-18,28H,5,13,15H2,1-2H3/p+1.
What are the key properties of 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol?
3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol has a molecular weight of 371.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol is sourced from PubChem (CID 72707573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).