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

C21H17N3O — CID 162413434

IUPAC(2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCOc1cccc([C@@]2(C#N)c3ncccc3N[C@@H]2c2ccccc2)c1
InChIInChI=1S/C21H17N3O/c1-25-17-10-5-9-16(13-17)21(14-22)19(15-7-3-2-4-8-15)24-18-11-6-12-23-20(18)21/h2-13,19,24H,1H3/t19-,21-/m1/s1
InChIKeyOEDSHEXFOJOJTE-TZIWHRDSSA-N
MW327.39 g/mol
LogP4.07
Rot. Bonds3

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

(2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 162413434) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID162413434
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCOc1cccc([C@@]2(C#N)c3ncccc3N[C@@H]2c2ccccc2)c1
InChIInChI=1S/C21H17N3O/c1-25-17-10-5-9-16(13-17)21(14-22)19(15-7-3-2-4-8-15)24-18-11-6-12-23-20(18)21/h2-13,19,24H,1H3/t19-,21-/m1/s1
InChIKeyOEDSHEXFOJOJTE-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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Related Compounds

(2R,3S)-2-(3-methoxyphenyl)-3-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile
CID 162413423
3-(3-methoxyphenyl)-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 75412903
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110
2-[4-(3-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 122136129
1-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexane-1-carbonitrile
CID 23133699
1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile
CID 23133727
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805
(2R)-3-(2,4-dimethoxyphenyl)-2-pyridin-3-yl-1,2-dihydroquinazolin-4-one
CID 40790567
3-[3-[(4R,5R)-5-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-4-yl]phenyl]pyridine-2-carbonitrile
CID 69281890
1-(3-methoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 23133712
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770
4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
CID 23133797

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile (CID 162413434) is (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile is COc1cccc([C@@]2(C#N)c3ncccc3N[C@@H]2c2ccccc2)c1.
What is the InChIKey of (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is OEDSHEXFOJOJTE-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H17N3O/c1-25-17-10-5-9-16(13-17)21(14-22)19(15-7-3-2-4-8-15)24-18-11-6-12-23-20(18)21/h2-13,19,24H,1H3/t19-,21-/m1/s1.
What are the key properties of (2R,3S)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile?
(2R,3S)-3-(3-methoxyphenyl)-2-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)-3-(3-methoxyphenyl)-2-phenyl-1,2-dihydropyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 162413434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).