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

C21H20N3+ — CID 73350754

IUPAC1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc(N)c2ccccc2[n+]1C
InChIInChI=1S/C21H19N3/c1-14-16(17-7-3-5-9-20(17)23-14)12-11-15-13-19(22)18-8-4-6-10-21(18)24(15)2/h3-13H,1-2H3,(H2,22,23)/p+1
InChIKeyLMTNURHHYFAUOB-UHFFFAOYSA-O
MW314.41 g/mol
LogP4.21
Rot. Bonds2

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

1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine (PubChem CID 73350754) has the molecular formula C21H20N3+ and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine
PubChem CID73350754
Molecular FormulaC21H20N3+
Molecular Weight314.41 g/mol
Exact Mass314.17
IUPAC Name1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc(N)c2ccccc2[n+]1C
InChIInChI=1S/C21H19N3/c1-14-16(17-7-3-5-9-20(17)23-14)12-11-15-13-19(22)18-8-4-6-10-21(18)24(15)2/h3-13H,1-2H3,(H2,22,23)/p+1
InChIKeyLMTNURHHYFAUOB-UHFFFAOYSA-O
XLogP4.21
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide
CID 71818676
N-methyl-N-[1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-yl]acetamide
CID 71818828
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
CID 45488273
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]methanamine
CID 136786730
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
2-methyl-3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 132502200
5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-amine
CID 67597321
methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
CID 46499643
hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
CID 74934976
3-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 2880245
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-N-phenylaniline
CID 135758920
5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium iodide
CID 71681954

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine?
The IUPAC name of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine (CID 73350754) is 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine.
What is the SMILES notation for 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine?
The canonical SMILES for 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine is Cc1[nH]c2ccccc2c1/C=C/c1cc(N)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine?
The InChIKey is LMTNURHHYFAUOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3/c1-14-16(17-7-3-5-9-20(17)23-14)12-11-15-13-19(22)18-8-4-6-10-21(18)24(15)2/h3-13H,1-2H3,(H2,22,23)/p+1.
What are the key properties of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine?
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine has a molecular weight of 314.41 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 73350754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).