N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine

C21H17Cl2N3 — CID 24857634

IUPACN-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine
SMILESClc1cccc(Cl)c1CNCc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C21H17Cl2N3/c22-19-2-1-3-20(23)18(19)13-24-12-14-4-6-15(7-5-14)16-8-10-25-21-17(16)9-11-26-21/h1-11,24H,12-13H2,(H,25,26)
InChIKeyFHOAMJPDTDXDHN-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.83
Rot. Bonds5

About N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine

N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine (PubChem CID 24857634) has the molecular formula C21H17Cl2N3 and a molecular weight of 382.29 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine
PubChem CID24857634
Molecular FormulaC21H17Cl2N3
Molecular Weight382.29 g/mol
Exact Mass381.08
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine
SMILESClc1cccc(Cl)c1CNCc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C21H17Cl2N3/c22-19-2-1-3-20(23)18(19)13-24-12-14-4-6-15(7-5-14)16-8-10-25-21-17(16)9-11-26-21/h1-11,24H,12-13H2,(H,25,26)
InChIKeyFHOAMJPDTDXDHN-UHFFFAOYSA-N
XLogP5.83
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine (CID 24857634) is N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine is Clc1cccc(Cl)c1CNCc1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine?
The InChIKey is FHOAMJPDTDXDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3/c22-19-2-1-3-20(23)18(19)13-24-12-14-4-6-15(7-5-14)16-8-10-25-21-17(16)9-11-26-21/h1-11,24H,12-13H2,(H,25,26).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine?
N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine has a molecular weight of 382.29 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine is sourced from PubChem (CID 24857634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).