2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine

C27H31N4+ — CID 174240183

IUPAC2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine
SMILESC[n+]1c(C=Cc2c[nH]c3ccccc23)cc(NCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C27H30N4/c1-30-22(14-13-21-20-29-25-11-5-3-9-23(21)25)19-26(24-10-4-6-12-27(24)30)28-15-18-31-16-7-2-8-17-31/h3-6,9-14,19-20H,2,7-8,15-18H2,1H3,(H,28,29)/p+1
InChIKeySEZXFEQMNFMVPH-UHFFFAOYSA-O
MW411.57 g/mol
LogP5.21
Rot. Bonds6

About 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine

2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine (PubChem CID 174240183) has the molecular formula C27H31N4+ and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine
PubChem CID174240183
Molecular FormulaC27H31N4+
Molecular Weight411.57 g/mol
Exact Mass411.25
IUPAC Name2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine
SMILESC[n+]1c(C=Cc2c[nH]c3ccccc23)cc(NCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C27H30N4/c1-30-22(14-13-21-20-29-25-11-5-3-9-23(21)25)19-26(24-10-4-6-12-27(24)30)28-15-18-31-16-7-2-8-17-31/h3-6,9-14,19-20H,2,7-8,15-18H2,1H3,(H,28,29)/p+1
InChIKeySEZXFEQMNFMVPH-UHFFFAOYSA-O
XLogP5.21
TPSA34.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide
CID 155540365
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
CID 155548597
3-[(Z)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole iodide
CID 54609818
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
(E)-1-(1H-indol-3-yl)-N-piperidin-1-ylmethanimine
CID 135675955
N-(1H-indol-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 115206245
6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide
CID 54609935
2-phenyl-N-(2-piperidin-1-ylethyl)quinolin-4-amine;dihydrochloride
CID 45050904
N-[2-(azepan-1-yl)ethyl]-2-fluoroaniline
CID 54807239
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide
CID 53349400
1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine (CID 174240183) is 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine is C[n+]1c(C=Cc2c[nH]c3ccccc23)cc(NCCN2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine?
The InChIKey is SEZXFEQMNFMVPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4/c1-30-22(14-13-21-20-29-25-11-5-3-9-23(21)25)19-26(24-10-4-6-12-27(24)30)28-15-18-31-16-7-2-8-17-31/h3-6,9-14,19-20H,2,7-8,15-18H2,1H3,(H,28,29)/p+1.
What are the key properties of 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine?
2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine has a molecular weight of 411.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine is sourced from PubChem (CID 174240183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).