N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine

C22H17BrFN3 — CID 167675093

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine
SMILESFc1cc(Br)cc(CNc2ccc3c(c2)C(/C=C/c2ccccn2)=NC3)c1
InChIInChI=1S/C22H17BrFN3/c23-17-9-15(10-18(24)11-17)13-26-20-5-4-16-14-27-22(21(16)12-20)7-6-19-3-1-2-8-25-19/h1-12,26H,13-14H2/b7-6+
InChIKeyURPNKMJGKLXOIJ-VOTSOKGWSA-N
MW422.30 g/mol
LogP5.61
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine

N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine (PubChem CID 167675093) has the molecular formula C22H17BrFN3 and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine
PubChem CID167675093
Molecular FormulaC22H17BrFN3
Molecular Weight422.30 g/mol
Exact Mass421.06
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine
SMILESFc1cc(Br)cc(CNc2ccc3c(c2)C(/C=C/c2ccccn2)=NC3)c1
InChIInChI=1S/C22H17BrFN3/c23-17-9-15(10-18(24)11-17)13-26-20-5-4-16-14-27-22(21(16)12-20)7-6-19-3-1-2-8-25-19/h1-12,26H,13-14H2/b7-6+
InChIKeyURPNKMJGKLXOIJ-VOTSOKGWSA-N
XLogP5.61
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine (CID 167675093) is N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine is Fc1cc(Br)cc(CNc2ccc3c(c2)C(/C=C/c2ccccn2)=NC3)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine?
The InChIKey is URPNKMJGKLXOIJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H17BrFN3/c23-17-9-15(10-18(24)11-17)13-26-20-5-4-16-14-27-22(21(16)12-20)7-6-19-3-1-2-8-25-19/h1-12,26H,13-14H2/b7-6+.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine has a molecular weight of 422.30 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindol-5-amine is sourced from PubChem (CID 167675093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).