2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile

C20H15N3O3 — CID 154860586

IUPAC2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
SMILESCOc1cccc2[nH]cc(CC(=O)C(C#N)c3nc4ccccc4o3)c12
InChIInChI=1S/C20H15N3O3/c1-25-18-8-4-6-15-19(18)12(11-22-15)9-16(24)13(10-21)20-23-14-5-2-3-7-17(14)26-20/h2-8,11,13,22H,9H2,1H3
InChIKeyJSWJVBCRLHGLLP-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.74
Rot. Bonds5

About 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile

2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile (PubChem CID 154860586) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
PubChem CID154860586
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
SMILESCOc1cccc2[nH]cc(CC(=O)C(C#N)c3nc4ccccc4o3)c12
InChIInChI=1S/C20H15N3O3/c1-25-18-8-4-6-15-19(18)12(11-22-15)9-16(24)13(10-21)20-23-14-5-2-3-7-17(14)26-20/h2-8,11,13,22H,9H2,1H3
InChIKeyJSWJVBCRLHGLLP-UHFFFAOYSA-N
XLogP3.74
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile (CID 154860586) is 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile is COc1cccc2[nH]cc(CC(=O)C(C#N)c3nc4ccccc4o3)c12.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?
The InChIKey is JSWJVBCRLHGLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-25-18-8-4-6-15-19(18)12(11-22-15)9-16(24)13(10-21)20-23-14-5-2-3-7-17(14)26-20/h2-8,11,13,22H,9H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?
2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile has a molecular weight of 345.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile is sourced from PubChem (CID 154860586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).