[6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine

C22H19Cl2N3 — CID 15950387

IUPAC[6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine
SMILESCc1nc2cn(Cc3ccccc3)cc2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C22H19Cl2N3/c1-14-18(10-25)22(17-8-7-16(23)9-20(17)24)19-12-27(13-21(19)26-14)11-15-5-3-2-4-6-15/h2-9,12-13H,10-11,25H2,1H3
InChIKeyDFYJCRFQTFRQQL-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.83
Rot. Bonds4

About [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine

[6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine (PubChem CID 15950387) has the molecular formula C22H19Cl2N3 and a molecular weight of 396.32 g/mol. Its IUPAC name is [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine.

Molecular Properties

Compound Name[6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine
PubChem CID15950387
Molecular FormulaC22H19Cl2N3
Molecular Weight396.32 g/mol
Exact Mass395.10
IUPAC Name[6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine
SMILESCc1nc2cn(Cc3ccccc3)cc2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C22H19Cl2N3/c1-14-18(10-25)22(17-8-7-16(23)9-20(17)24)19-12-27(13-21(19)26-14)11-15-5-3-2-4-6-15/h2-9,12-13H,10-11,25H2,1H3
InChIKeyDFYJCRFQTFRQQL-UHFFFAOYSA-N
XLogP5.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine?
The IUPAC name of [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine (CID 15950387) is [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine.
What is the SMILES notation for [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine?
The canonical SMILES for [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine is Cc1nc2cn(Cc3ccccc3)cc2c(-c2ccc(Cl)cc2Cl)c1CN.
What is the InChIKey of [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine?
The InChIKey is DFYJCRFQTFRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3/c1-14-18(10-25)22(17-8-7-16(23)9-20(17)24)19-12-27(13-21(19)26-14)11-15-5-3-2-4-6-15/h2-9,12-13H,10-11,25H2,1H3.
What are the key properties of [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine?
[6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine has a molecular weight of 396.32 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzyl-4-(2,4-dichlorophenyl)-2-methylpyrrolo[3,4-b]pyridin-3-yl]methanamine is sourced from PubChem (CID 15950387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).