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

C26H25BrFN3O2 — CID 122193132

IUPAC(E)-3-[1-[(2-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+](Cc4ccccc4F)cc3)c2c1.[Br-]
InChIInChI=1S/C26H24FN3O2.BrH/c1-32-22-7-8-25-23(16-22)20(17-29-25)10-13-28-26(31)9-6-19-11-14-30(15-12-19)18-21-4-2-3-5-24(21)27;/h2-9,11-12,14-17,29H,10,13,18H2,1H3;1H/b9-6+;
InChIKeyVJEYSOUXKGWUAB-MLBSPLJJSA-N
MW510.41 g/mol
LogP1.03
Rot. Bonds8

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

(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide (PubChem CID 122193132) has the molecular formula C26H25BrFN3O2 and a molecular weight of 510.41 g/mol. Its IUPAC name is (E)-3-[1-[(2-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-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
PubChem CID122193132
Molecular FormulaC26H25BrFN3O2
Molecular Weight510.41 g/mol
Exact Mass509.11
IUPAC Name(E)-3-[1-[(2-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+](Cc4ccccc4F)cc3)c2c1.[Br-]
InChIInChI=1S/C26H24FN3O2.BrH/c1-32-22-7-8-25-23(16-22)20(17-29-25)10-13-28-26(31)9-6-19-11-14-30(15-12-19)18-21-4-2-3-5-24(21)27;/h2-9,11-12,14-17,29H,10,13,18H2,1H3;1H/b9-6+;
InChIKeyVJEYSOUXKGWUAB-MLBSPLJJSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-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-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide (CID 122193132) is (E)-3-[1-[(2-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-[(2-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-[(2-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+](Cc4ccccc4F)cc3)c2c1.[Br-].
What is the InChIKey of (E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
The InChIKey is VJEYSOUXKGWUAB-MLBSPLJJSA-N. The full InChI is InChI=1S/C26H24FN3O2.BrH/c1-32-22-7-8-25-23(16-22)20(17-29-25)10-13-28-26(31)9-6-19-11-14-30(15-12-19)18-21-4-2-3-5-24(21)27;/h2-9,11-12,14-17,29H,10,13,18H2,1H3;1H/b9-6+;.
What are the key properties of (E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
(E)-3-[1-[(2-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-[(2-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 122193132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).