2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C21H21N3O2 — CID 84581753

IUPAC2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC=C(c3c[nH]c4cccnc34)CC2)cc1
InChIInChI=1S/C21H21N3O2/c1-15-4-6-17(7-5-15)26-14-20(25)24-11-8-16(9-12-24)18-13-23-19-3-2-10-22-21(18)19/h2-8,10,13,23H,9,11-12,14H2,1H3
InChIKeyKHTWFPPWHURVGY-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.57
Rot. Bonds4

About 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 84581753) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID84581753
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC=C(c3c[nH]c4cccnc34)CC2)cc1
InChIInChI=1S/C21H21N3O2/c1-15-4-6-17(7-5-15)26-14-20(25)24-11-8-16(9-12-24)18-13-23-19-3-2-10-22-21(18)19/h2-8,10,13,23H,9,11-12,14H2,1H3
InChIKeyKHTWFPPWHURVGY-UHFFFAOYSA-N
XLogP3.57
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 84579185
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
4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 143765594
2-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 110477025
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
(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112535065
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
(2-bromophenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 110477024
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559821
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832
(3,4-dichlorophenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84580641

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 84581753) is 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CC=C(c3c[nH]c4cccnc34)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is KHTWFPPWHURVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-4-6-17(7-5-15)26-14-20(25)24-11-8-16(9-12-24)18-13-23-19-3-2-10-22-21(18)19/h2-8,10,13,23H,9,11-12,14H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 347.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 84581753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).