(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile

C20H15N3O3 — CID 95597559

IUPAC(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)[C@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C20H15N3O3/c1-12(24)23-16-8-4-2-6-13(16)10-17(23)19(25)14(11-21)20-22-15-7-3-5-9-18(15)26-20/h2-9,14,17H,10H2,1H3/t14-,17-/m0/s1
InChIKeyQKVRNEQOQJSVEB-YOEHRIQHSA-N
MW345.36 g/mol
LogP2.98
Rot. Bonds3

About (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile

(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile (PubChem CID 95597559) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile
PubChem CID95597559
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)[C@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C20H15N3O3/c1-12(24)23-16-8-4-2-6-13(16)10-17(23)19(25)14(11-21)20-22-15-7-3-5-9-18(15)26-20/h2-9,14,17H,10H2,1H3/t14-,17-/m0/s1
InChIKeyQKVRNEQOQJSVEB-YOEHRIQHSA-N
XLogP2.98
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile (CID 95597559) is (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile is CC(=O)N1c2ccccc2C[C@H]1C(=O)[C@H](C#N)c1nc2ccccc2o1.
What is the InChIKey of (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile?
The InChIKey is QKVRNEQOQJSVEB-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-12(24)23-16-8-4-2-6-13(16)10-17(23)19(25)14(11-21)20-22-15-7-3-5-9-18(15)26-20/h2-9,14,17H,10H2,1H3/t14-,17-/m0/s1.
What are the key properties of (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile?
(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile has a molecular weight of 345.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 95597559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).