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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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).