6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine

C21H19Cl2N3 — CID 69158521

IUPAC6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
SMILESClCc1ccc(N2C=C(NCc3cccc(Cl)c3)c3cc[nH]c3C2)cc1
InChIInChI=1S/C21H19Cl2N3/c22-11-15-4-6-18(7-5-15)26-13-20-19(8-9-24-20)21(14-26)25-12-16-2-1-3-17(23)10-16/h1-10,14,24-25H,11-13H2
InChIKeyKAYXJFRVZCOJJI-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.52
Rot. Bonds5

About 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine

6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine (PubChem CID 69158521) has the molecular formula C21H19Cl2N3 and a molecular weight of 384.31 g/mol. Its IUPAC name is 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine.

Molecular Properties

Compound Name6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
PubChem CID69158521
Molecular FormulaC21H19Cl2N3
Molecular Weight384.31 g/mol
Exact Mass383.10
IUPAC Name6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
SMILESClCc1ccc(N2C=C(NCc3cccc(Cl)c3)c3cc[nH]c3C2)cc1
InChIInChI=1S/C21H19Cl2N3/c22-11-15-4-6-18(7-5-15)26-13-20-19(8-9-24-20)21(14-26)25-12-16-2-1-3-17(23)10-16/h1-10,14,24-25H,11-13H2
InChIKeyKAYXJFRVZCOJJI-UHFFFAOYSA-N
XLogP5.52
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
The IUPAC name of 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine (CID 69158521) is 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine.
What is the SMILES notation for 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
The canonical SMILES for 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine is ClCc1ccc(N2C=C(NCc3cccc(Cl)c3)c3cc[nH]c3C2)cc1.
What is the InChIKey of 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
The InChIKey is KAYXJFRVZCOJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3/c22-11-15-4-6-18(7-5-15)26-13-20-19(8-9-24-20)21(14-26)25-12-16-2-1-3-17(23)10-16/h1-10,14,24-25H,11-13H2.
What are the key properties of 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine has a molecular weight of 384.31 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine is sourced from PubChem (CID 69158521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).