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

C25H24ClN3O — CID 11676068

IUPAC6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C25H24ClN3O/c1-2-16-30-20-12-10-18(11-13-20)23-14-15-24(21-7-3-4-8-22(21)26)29(23)17-19-6-5-9-25(27)28-19/h3-15H,2,16-17H2,1H3,(H2,27,28)
InChIKeyNWHRLRATRMUBMO-UHFFFAOYSA-N
MW417.94 g/mol
LogP6.29
Rot. Bonds7

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

6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11676068) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11676068
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C25H24ClN3O/c1-2-16-30-20-12-10-18(11-13-20)23-14-15-24(21-7-3-4-8-22(21)26)29(23)17-19-6-5-9-25(27)28-19/h3-15H,2,16-17H2,1H3,(H2,27,28)
InChIKeyNWHRLRATRMUBMO-UHFFFAOYSA-N
XLogP6.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.29
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-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (CID 11676068) is 6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The InChIKey is NWHRLRATRMUBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-2-16-30-20-12-10-18(11-13-20)23-14-15-24(21-7-3-4-8-22(21)26)29(23)17-19-6-5-9-25(27)28-19/h3-15H,2,16-17H2,1H3,(H2,27,28).
What are the key properties of 6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 417.94 g/mol, XLogP of 6.29, 7 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-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11676068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).