(2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile

C21H17N3O — CID 162413423

IUPAC(2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCOc1cccc([C@H]2Nc3cccnc3[C@]2(C#N)c2ccccc2)c1
InChIInChI=1S/C21H17N3O/c1-25-17-10-5-7-15(13-17)19-21(14-22,16-8-3-2-4-9-16)20-18(24-19)11-6-12-23-20/h2-13,19,24H,1H3/t19-,21-/m1/s1
InChIKeyANKHDJBUGDZXOE-TZIWHRDSSA-N
MW327.39 g/mol
LogP4.07
Rot. Bonds3

About (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile

(2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 162413423) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID162413423
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCOc1cccc([C@H]2Nc3cccnc3[C@]2(C#N)c2ccccc2)c1
InChIInChI=1S/C21H17N3O/c1-25-17-10-5-7-15(13-17)19-21(14-22,16-8-3-2-4-9-16)20-18(24-19)11-6-12-23-20/h2-13,19,24H,1H3/t19-,21-/m1/s1
InChIKeyANKHDJBUGDZXOE-TZIWHRDSSA-N
XLogP4.07
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile (CID 162413423) is (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile is COc1cccc([C@H]2Nc3cccnc3[C@]2(C#N)c2ccccc2)c1.
What is the InChIKey of (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is ANKHDJBUGDZXOE-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H17N3O/c1-25-17-10-5-7-15(13-17)19-21(14-22,16-8-3-2-4-9-16)20-18(24-19)11-6-12-23-20/h2-13,19,24H,1H3/t19-,21-/m1/s1.
What are the key properties of (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
(2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 162413423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).