1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol

C25H27N3O2 — CID 163393166

IUPAC1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol
SMILESCN(C)CC(O)c1cn(Cc2ccccc2)c2nccc(OCc3ccccc3)c12
InChIInChI=1S/C25H27N3O2/c1-27(2)17-22(29)21-16-28(15-19-9-5-3-6-10-19)25-24(21)23(13-14-26-25)30-18-20-11-7-4-8-12-20/h3-14,16,22,29H,15,17-18H2,1-2H3
InChIKeyDOSNIRCZZVWWJL-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.26
Rot. Bonds8

About 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol

1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol (PubChem CID 163393166) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol.

Molecular Properties

Compound Name1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol
PubChem CID163393166
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol
SMILESCN(C)CC(O)c1cn(Cc2ccccc2)c2nccc(OCc3ccccc3)c12
InChIInChI=1S/C25H27N3O2/c1-27(2)17-22(29)21-16-28(15-19-9-5-3-6-10-19)25-24(21)23(13-14-26-25)30-18-20-11-7-4-8-12-20/h3-14,16,22,29H,15,17-18H2,1-2H3
InChIKeyDOSNIRCZZVWWJL-UHFFFAOYSA-N
XLogP4.26
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol?
The IUPAC name of 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol (CID 163393166) is 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol.
What is the SMILES notation for 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol?
The canonical SMILES for 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol is CN(C)CC(O)c1cn(Cc2ccccc2)c2nccc(OCc3ccccc3)c12.
What is the InChIKey of 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol?
The InChIKey is DOSNIRCZZVWWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-27(2)17-22(29)21-16-28(15-19-9-5-3-6-10-19)25-24(21)23(13-14-26-25)30-18-20-11-7-4-8-12-20/h3-14,16,22,29H,15,17-18H2,1-2H3.
What are the key properties of 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol?
1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol has a molecular weight of 401.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4-phenylmethoxypyrrolo[2,3-b]pyridin-3-yl)-2-(dimethylamino)ethanol is sourced from PubChem (CID 163393166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).