4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile

C23H19N3O3 — CID 54767680

IUPAC4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ncccc43)cc2)cc1
InChIInChI=1S/C23H19N3O3/c24-13-16-3-7-20(8-4-16)29-21-9-5-18(6-10-21)26-14-17(12-19(28)15-27)23-22(26)2-1-11-25-23/h1-11,14,19,27-28H,12,15H2/t19-/m0/s1
InChIKeyYVFIARWYXCKUGW-IBGZPJMESA-N
MW385.42 g/mol
LogP3.59
Rot. Bonds6

About 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile

4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile (PubChem CID 54767680) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile
PubChem CID54767680
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ncccc43)cc2)cc1
InChIInChI=1S/C23H19N3O3/c24-13-16-3-7-20(8-4-16)29-21-9-5-18(6-10-21)26-14-17(12-19(28)15-27)23-22(26)2-1-11-25-23/h1-11,14,19,27-28H,12,15H2/t19-/m0/s1
InChIKeyYVFIARWYXCKUGW-IBGZPJMESA-N
XLogP3.59
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile (CID 54767680) is 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ncccc43)cc2)cc1.
What is the InChIKey of 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile?
The InChIKey is YVFIARWYXCKUGW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19N3O3/c24-13-16-3-7-20(8-4-16)29-21-9-5-18(6-10-21)26-14-17(12-19(28)15-27)23-22(26)2-1-11-25-23/h1-11,14,19,27-28H,12,15H2/t19-/m0/s1.
What are the key properties of 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile?
4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile has a molecular weight of 385.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2S)-2,3-dihydroxypropyl]pyrrolo[3,2-b]pyridin-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 54767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).