2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide

C22H20N4O2 — CID 134811345

IUPAC2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1c[nH]c2ncc(-c3cccc(CO)c3)cc12)NCc1cccnc1
InChIInChI=1S/C22H20N4O2/c27-14-15-3-1-5-17(7-15)18-8-20-19(13-26-22(20)25-12-18)9-21(28)24-11-16-4-2-6-23-10-16/h1-8,10,12-13,27H,9,11,14H2,(H,24,28)(H,25,26)
InChIKeyNVHDUKYZTDNTNV-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.98
Rot. Bonds6

About 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 134811345) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID134811345
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1c[nH]c2ncc(-c3cccc(CO)c3)cc12)NCc1cccnc1
InChIInChI=1S/C22H20N4O2/c27-14-15-3-1-5-17(7-15)18-8-20-19(13-26-22(20)25-12-18)9-21(28)24-11-16-4-2-6-23-10-16/h1-8,10,12-13,27H,9,11,14H2,(H,24,28)(H,25,26)
InChIKeyNVHDUKYZTDNTNV-UHFFFAOYSA-N
XLogP2.98
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 134811345) is 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1c[nH]c2ncc(-c3cccc(CO)c3)cc12)NCc1cccnc1.
What is the InChIKey of 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is NVHDUKYZTDNTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-14-15-3-1-5-17(7-15)18-8-20-19(13-26-22(20)25-12-18)9-21(28)24-11-16-4-2-6-23-10-16/h1-8,10,12-13,27H,9,11,14H2,(H,24,28)(H,25,26).
What are the key properties of 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 372.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 134811345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).