N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride

C22H23ClN4O — CID 170762186

IUPACN-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride
SMILESCNCC(C)Oc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1.Cl
InChIInChI=1S/C22H22N4O.ClH/c1-15(13-23-2)27-19-14-24-12-10-17(19)21-20(16-7-4-3-5-8-16)22-18(26-21)9-6-11-25-22;/h3-12,14-15,23,26H,13H2,1-2H3;1H
InChIKeyYBKAAZMGQKEJDH-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.70
Rot. Bonds6

About N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride

N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride (PubChem CID 170762186) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride
PubChem CID170762186
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride
SMILESCNCC(C)Oc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1.Cl
InChIInChI=1S/C22H22N4O.ClH/c1-15(13-23-2)27-19-14-24-12-10-17(19)21-20(16-7-4-3-5-8-16)22-18(26-21)9-6-11-25-22;/h3-12,14-15,23,26H,13H2,1-2H3;1H
InChIKeyYBKAAZMGQKEJDH-UHFFFAOYSA-N
XLogP4.70
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride?
The IUPAC name of N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride (CID 170762186) is N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride is CNCC(C)Oc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1.Cl.
What is the InChIKey of N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride?
The InChIKey is YBKAAZMGQKEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.ClH/c1-15(13-23-2)27-19-14-24-12-10-17(19)21-20(16-7-4-3-5-8-16)22-18(26-21)9-6-11-25-22;/h3-12,14-15,23,26H,13H2,1-2H3;1H.
What are the key properties of N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride?
N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride has a molecular weight of 394.91 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 170762186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).