2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile

C21H18N6O2 — CID 91310094

IUPAC2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile
SMILESCCC1OC(=O)N2c3ccc(-c4ccc(-n5cc(CC#N)nn5)nc4)cc3CC12
InChIInChI=1S/C21H18N6O2/c1-2-19-18-10-15-9-13(3-5-17(15)27(18)21(28)29-19)14-4-6-20(23-11-14)26-12-16(7-8-22)24-25-26/h3-6,9,11-12,18-19H,2,7,10H2,1H3
InChIKeyVJPJBZDCMLNZLH-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.06
Rot. Bonds4

About 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile

2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile (PubChem CID 91310094) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile
PubChem CID91310094
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile
SMILESCCC1OC(=O)N2c3ccc(-c4ccc(-n5cc(CC#N)nn5)nc4)cc3CC12
InChIInChI=1S/C21H18N6O2/c1-2-19-18-10-15-9-13(3-5-17(15)27(18)21(28)29-19)14-4-6-20(23-11-14)26-12-16(7-8-22)24-25-26/h3-6,9,11-12,18-19H,2,7,10H2,1H3
InChIKeyVJPJBZDCMLNZLH-UHFFFAOYSA-N
XLogP3.06
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile (CID 91310094) is 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile is CCC1OC(=O)N2c3ccc(-c4ccc(-n5cc(CC#N)nn5)nc4)cc3CC12.
What is the InChIKey of 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile?
The InChIKey is VJPJBZDCMLNZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-2-19-18-10-15-9-13(3-5-17(15)27(18)21(28)29-19)14-4-6-20(23-11-14)26-12-16(7-8-22)24-25-26/h3-6,9,11-12,18-19H,2,7,10H2,1H3.
What are the key properties of 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile?
2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile has a molecular weight of 386.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile is sourced from PubChem (CID 91310094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).