3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C38H32N4O2 — CID 118174254

IUPAC3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(CO)c(N4CCOCC4)c23)c1
InChIInChI=1S/C38H32N4O2/c39-24-28-11-10-12-29(23-28)34-26-42(37-35(34)36(30(27-43)25-40-37)41-19-21-44-22-20-41)38(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-18,23,25-26,43H,19-22,27H2
InChIKeyNQMVNNGZEVHQGA-UHFFFAOYSA-N
MW576.70 g/mol
LogP6.74
Rot. Bonds7

About 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 118174254) has the molecular formula C38H32N4O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID118174254
Molecular FormulaC38H32N4O2
Molecular Weight576.70 g/mol
Exact Mass576.25
IUPAC Name3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(CO)c(N4CCOCC4)c23)c1
InChIInChI=1S/C38H32N4O2/c39-24-28-11-10-12-29(23-28)34-26-42(37-35(34)36(30(27-43)25-40-37)41-19-21-44-22-20-41)38(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-18,23,25-26,43H,19-22,27H2
InChIKeyNQMVNNGZEVHQGA-UHFFFAOYSA-N
XLogP6.74
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 118174254) is 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(CO)c(N4CCOCC4)c23)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is NQMVNNGZEVHQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2/c39-24-28-11-10-12-29(23-28)34-26-42(37-35(34)36(30(27-43)25-40-37)41-19-21-44-22-20-41)38(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-18,23,25-26,43H,19-22,27H2.
What are the key properties of 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 576.70 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-4-morpholin-4-yl-1-tritylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 118174254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).