1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride

C30H25Cl2N3O2 — CID 46893311

IUPAC1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3Cc3cccc(N)n3)cc2)cc1.Cl
InChIInChI=1S/C30H24ClN3O2.ClH/c1-20(35)21-9-13-24(14-10-21)36-25-15-11-22(12-16-25)28-17-18-29(26-6-2-3-7-27(26)31)34(28)19-23-5-4-8-30(32)33-23;/h2-18H,19H2,1H3,(H2,32,33);1H
InChIKeyBFHUVBULRCZRCL-UHFFFAOYSA-N
MW530.46 g/mol
LogP7.92
Rot. Bonds7

About 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride

1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride (PubChem CID 46893311) has the molecular formula C30H25Cl2N3O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride
PubChem CID46893311
Molecular FormulaC30H25Cl2N3O2
Molecular Weight530.46 g/mol
Exact Mass529.13
IUPAC Name1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3Cc3cccc(N)n3)cc2)cc1.Cl
InChIInChI=1S/C30H24ClN3O2.ClH/c1-20(35)21-9-13-24(14-10-21)36-25-15-11-22(12-16-25)28-17-18-29(26-6-2-3-7-27(26)31)34(28)19-23-5-4-8-30(32)33-23;/h2-18H,19H2,1H3,(H2,32,33);1H
InChIKeyBFHUVBULRCZRCL-UHFFFAOYSA-N
XLogP7.92
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride (CID 46893311) is 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3Cc3cccc(N)n3)cc2)cc1.Cl.
What is the InChIKey of 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride?
The InChIKey is BFHUVBULRCZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O2.ClH/c1-20(35)21-9-13-24(14-10-21)36-25-15-11-22(12-16-25)28-17-18-29(26-6-2-3-7-27(26)31)34(28)19-23-5-4-8-30(32)33-23;/h2-18H,19H2,1H3,(H2,32,33);1H.
What are the key properties of 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride?
1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride has a molecular weight of 530.46 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 46893311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).