(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile

C20H21N5O — CID 94809621

IUPAC(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
SMILESCCn1c(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)cc2ccccc21
InChIInChI=1S/C20H21N5O/c1-2-24-16-9-6-5-8-14(16)12-17(24)19(26)15(13-21)20-23-22-18-10-4-3-7-11-25(18)20/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3/t15-/m1/s1
InChIKeyFISJNLGSDMMOMT-OAHLLOKOSA-N
MW347.42 g/mol
LogP3.47
Rot. Bonds4

About (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile

(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile (PubChem CID 94809621) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
PubChem CID94809621
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
SMILESCCn1c(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)cc2ccccc21
InChIInChI=1S/C20H21N5O/c1-2-24-16-9-6-5-8-14(16)12-17(24)19(26)15(13-21)20-23-22-18-10-4-3-7-11-25(18)20/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3/t15-/m1/s1
InChIKeyFISJNLGSDMMOMT-OAHLLOKOSA-N
XLogP3.47
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The IUPAC name of (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile (CID 94809621) is (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.
What is the SMILES notation for (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The canonical SMILES for (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is CCn1c(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)cc2ccccc21.
What is the InChIKey of (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The InChIKey is FISJNLGSDMMOMT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5O/c1-2-24-16-9-6-5-8-14(16)12-17(24)19(26)15(13-21)20-23-22-18-10-4-3-7-11-25(18)20/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3/t15-/m1/s1.
What are the key properties of (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile has a molecular weight of 347.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is sourced from PubChem (CID 94809621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).