[7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

C20H19N3O3 — CID 134485802

IUPAC[7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2nccc(C3OC3O)c2[nH]1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H19N3O3/c24-19(23-9-7-13(11-23)12-4-2-1-3-5-12)16-10-15-17(22-16)14(6-8-21-15)18-20(25)26-18/h1-6,8,10,13,18,20,22,25H,7,9,11H2
InChIKeyCFSNOQIVLORCLN-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.58
Rot. Bonds3

About [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

[7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 134485802) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID134485802
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2nccc(C3OC3O)c2[nH]1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H19N3O3/c24-19(23-9-7-13(11-23)12-4-2-1-3-5-12)16-10-15-17(22-16)14(6-8-21-15)18-20(25)26-18/h1-6,8,10,13,18,20,22,25H,7,9,11H2
InChIKeyCFSNOQIVLORCLN-UHFFFAOYSA-N
XLogP2.58
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(7-nitro-1H-indol-2-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97081730
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1,2-oxazol-5-yl-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 51897824
(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
CID 91902392
(2-amino-5-chloro-4-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 114922444
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
(3-phenylpyrrolidin-1-yl)-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 146230169
(3-methylimidazo[4,5-b]pyridin-6-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 154860646
(3-methyl-2H-pyrazolo[4,3-c]pyridin-6-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 154872040
(3-methyl-1,2-benzoxazol-6-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 154872305
(2-hydrazinyl-3-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62236169
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531

Frequently Asked Questions

What is the IUPAC name of [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 134485802) is [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is O=C(c1cc2nccc(C3OC3O)c2[nH]1)N1CCC(c2ccccc2)C1.
What is the InChIKey of [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is CFSNOQIVLORCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19(23-9-7-13(11-23)12-4-2-1-3-5-12)16-10-15-17(22-16)14(6-8-21-15)18-20(25)26-18/h1-6,8,10,13,18,20,22,25H,7,9,11H2.
What are the key properties of [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 349.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-hydroxyoxiran-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 134485802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).