5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile

C26H25N3O4 — CID 118551958

IUPAC5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCCOC1
InChIInChI=1S/C26H25N3O4/c27-13-19-11-17(6-7-25(19)33-20-3-2-10-32-16-20)21-4-1-5-23-22(21)12-24(28-23)18-8-9-29(14-18)26(31)15-30/h1,4-8,11-12,20,28,30H,2-3,9-10,14-16H2
InChIKeyKPHSFMAXJOMINH-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.48
Rot. Bonds5

About 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile

5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile (PubChem CID 118551958) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
PubChem CID118551958
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCCOC1
InChIInChI=1S/C26H25N3O4/c27-13-19-11-17(6-7-25(19)33-20-3-2-10-32-16-20)21-4-1-5-23-22(21)12-24(28-23)18-8-9-29(14-18)26(31)15-30/h1,4-8,11-12,20,28,30H,2-3,9-10,14-16H2
InChIKeyKPHSFMAXJOMINH-UHFFFAOYSA-N
XLogP3.48
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The IUPAC name of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile (CID 118551958) is 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCCOC1.
What is the InChIKey of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The InChIKey is KPHSFMAXJOMINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c27-13-19-11-17(6-7-25(19)33-20-3-2-10-32-16-20)21-4-1-5-23-22(21)12-24(28-23)18-8-9-29(14-18)26(31)15-30/h1,4-8,11-12,20,28,30H,2-3,9-10,14-16H2.
What are the key properties of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile has a molecular weight of 443.50 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile is sourced from PubChem (CID 118551958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).