(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide

C26H25BrFN3O2 — CID 122193134

IUPAC(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
SMILESCOc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-]
InChIInChI=1S/C26H24FN3O2.BrH/c1-32-23-6-7-25-24(16-23)21(17-29-25)9-12-28-26(31)8-5-19-10-13-30(14-11-19)18-20-3-2-4-22(27)15-20;/h2-8,10-11,13-17,29H,9,12,18H2,1H3;1H/b8-5+;
InChIKeyMNUYIALKACVQRS-HAAWTFQLSA-N
MW510.41 g/mol
LogP1.03
Rot. Bonds8

About (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide

(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide (PubChem CID 122193134) has the molecular formula C26H25BrFN3O2 and a molecular weight of 510.41 g/mol. Its IUPAC name is (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide.

Molecular Properties

Compound Name(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
PubChem CID122193134
Molecular FormulaC26H25BrFN3O2
Molecular Weight510.41 g/mol
Exact Mass509.11
IUPAC Name(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
SMILESCOc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-]
InChIInChI=1S/C26H24FN3O2.BrH/c1-32-23-6-7-25-24(16-23)21(17-29-25)9-12-28-26(31)8-5-19-10-13-30(14-11-19)18-20-3-2-4-22(27)15-20;/h2-8,10-11,13-17,29H,9,12,18H2,1H3;1H/b8-5+;
InChIKeyMNUYIALKACVQRS-HAAWTFQLSA-N
XLogP1.03
TPSA58.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide
CID 122193241
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 163644683
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CID 110731491
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
2-(3-methoxyphenyl)ethyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 6733827
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-[2-(3-fluorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51214636
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
3-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]azetidine-3-carboxamide;formic acid
CID 172894834
3-(5-ethylthiophen-2-yl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide
CID 4901690
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
CID 121289344

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
The IUPAC name of (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide (CID 122193134) is (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide.
What is the SMILES notation for (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
The canonical SMILES for (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide is COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-].
What is the InChIKey of (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
The InChIKey is MNUYIALKACVQRS-HAAWTFQLSA-N. The full InChI is InChI=1S/C26H24FN3O2.BrH/c1-32-23-6-7-25-24(16-23)21(17-29-25)9-12-28-26(31)8-5-19-10-13-30(14-11-19)18-20-3-2-4-22(27)15-20;/h2-8,10-11,13-17,29H,9,12,18H2,1H3;1H/b8-5+;.
What are the key properties of (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide has a molecular weight of 510.41 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide is sourced from PubChem (CID 122193134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).