(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H21N3O2 — CID 112535065

IUPAC(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C21H21N3O2/c1-14-5-6-19(26-2)16(12-14)21(25)24-10-7-15(8-11-24)17-13-23-18-4-3-9-22-20(17)18/h3-7,9,12-13,23H,8,10-11H2,1-2H3
InChIKeyUWFULKKNZUIHEW-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.81
Rot. Bonds3

About (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 112535065) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID112535065
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C21H21N3O2/c1-14-5-6-19(26-2)16(12-14)21(25)24-10-7-15(8-11-24)17-13-23-18-4-3-9-22-20(17)18/h3-7,9,12-13,23H,8,10-11H2,1-2H3
InChIKeyUWFULKKNZUIHEW-UHFFFAOYSA-N
XLogP3.81
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromophenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 110477024
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
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-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 110477025
2-(4-chlorophenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 84579185
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
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
(5-chloro-2-methoxyphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 84579932
[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 55733665
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methylphenyl)methanone
CID 39545583

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 112535065) is (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COc1ccc(C)cc1C(=O)N1CC=C(c2c[nH]c3cccnc23)CC1.
What is the InChIKey of (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is UWFULKKNZUIHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-5-6-19(26-2)16(12-14)21(25)24-10-7-15(8-11-24)17-13-23-18-4-3-9-22-20(17)18/h3-7,9,12-13,23H,8,10-11H2,1-2H3.
What are the key properties of (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 112535065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).