6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine

C28H22ClN3O — CID 11532527

IUPAC6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESNc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C28H22ClN3O/c29-25-11-5-4-10-24(25)27-18-17-26(32(27)19-21-7-6-12-28(30)31-21)20-13-15-23(16-14-20)33-22-8-2-1-3-9-22/h1-18H,19H2,(H2,30,31)
InChIKeyKFHXWAOFTXCHCN-UHFFFAOYSA-N
MW451.96 g/mol
LogP7.29
Rot. Bonds6

About 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine

6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11532527) has the molecular formula C28H22ClN3O and a molecular weight of 451.96 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11532527
Molecular FormulaC28H22ClN3O
Molecular Weight451.96 g/mol
Exact Mass451.15
IUPAC Name6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESNc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C28H22ClN3O/c29-25-11-5-4-10-24(25)27-18-17-26(32(27)19-21-7-6-12-28(30)31-21)20-13-15-23(16-14-20)33-22-8-2-1-3-9-22/h1-18H,19H2,(H2,30,31)
InChIKeyKFHXWAOFTXCHCN-UHFFFAOYSA-N
XLogP7.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (CID 11532527) is 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The InChIKey is KFHXWAOFTXCHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O/c29-25-11-5-4-10-24(25)27-18-17-26(32(27)19-21-7-6-12-28(30)31-21)20-13-15-23(16-14-20)33-22-8-2-1-3-9-22/h1-18H,19H2,(H2,30,31).
What are the key properties of 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 451.96 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11532527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).