3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C21H20ClN3O — CID 84582641

IUPAC3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C21H20ClN3O/c22-17-6-3-15(4-7-17)5-8-20(26)25-12-9-16(10-13-25)18-14-24-19-2-1-11-23-21(18)19/h1-4,6-7,9,11,14,24H,5,8,10,12-13H2
InChIKeyQCLWYGTXYICNKG-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.46
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 84582641) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID84582641
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C21H20ClN3O/c22-17-6-3-15(4-7-17)5-8-20(26)25-12-9-16(10-13-25)18-14-24-19-2-1-11-23-21(18)19/h1-4,6-7,9,11,14,24H,5,8,10,12-13H2
InChIKeyQCLWYGTXYICNKG-UHFFFAOYSA-N
XLogP4.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 110477025
3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 112535077
2-(4-chlorophenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 84579185
3-pyridin-2-yl-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 112535103
3-piperidin-1-yl-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 112534996
4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 143765594
2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 84581753
(3,4-dichlorophenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84580641
(2-bromophenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 110477024
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-methylphenyl)ethanone
CID 113086953
(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112535065
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 84582641) is 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)N1CC=C(c2c[nH]c3cccnc23)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is QCLWYGTXYICNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c22-17-6-3-15(4-7-17)5-8-20(26)25-12-9-16(10-13-25)18-14-24-19-2-1-11-23-21(18)19/h1-4,6-7,9,11,14,24H,5,8,10,12-13H2.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 365.86 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 84582641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).