tert-butyl formate;2-(1H-indol-5-yl)acetonitrile

C15H18N2O2 — CID 174767492

IUPACtert-butyl formate;2-(1H-indol-5-yl)acetonitrile
SMILESCC(C)(C)OC=O.N#CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C10H8N2.C5H10O2/c11-5-3-8-1-2-10-9(7-8)4-6-12-10;1-5(2,3)7-4-6/h1-2,4,6-7,12H,3H2;4H,1-3H3
InChIKeyCLXWAJOTAPCJSP-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl formate;2-(1H-indol-5-yl)acetonitrile

tert-butyl formate;2-(1H-indol-5-yl)acetonitrile (PubChem CID 174767492) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl formate;2-(1H-indol-5-yl)acetonitrile.

Molecular Properties

Compound Nametert-butyl formate;2-(1H-indol-5-yl)acetonitrile
PubChem CID174767492
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl formate;2-(1H-indol-5-yl)acetonitrile
SMILESCC(C)(C)OC=O.N#CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C10H8N2.C5H10O2/c11-5-3-8-1-2-10-9(7-8)4-6-12-10;1-5(2,3)7-4-6/h1-2,4,6-7,12H,3H2;4H,1-3H3
InChIKeyCLXWAJOTAPCJSP-UHFFFAOYSA-N
XLogP3.19
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl formate;2-(1H-indol-5-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-(1H-indol-5-yl)acetonitrile?
The IUPAC name of tert-butyl formate;2-(1H-indol-5-yl)acetonitrile (CID 174767492) is tert-butyl formate;2-(1H-indol-5-yl)acetonitrile.
What is the SMILES notation for tert-butyl formate;2-(1H-indol-5-yl)acetonitrile?
The canonical SMILES for tert-butyl formate;2-(1H-indol-5-yl)acetonitrile is CC(C)(C)OC=O.N#CCc1ccc2[nH]ccc2c1.
What is the InChIKey of tert-butyl formate;2-(1H-indol-5-yl)acetonitrile?
The InChIKey is CLXWAJOTAPCJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C5H10O2/c11-5-3-8-1-2-10-9(7-8)4-6-12-10;1-5(2,3)7-4-6/h1-2,4,6-7,12H,3H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-(1H-indol-5-yl)acetonitrile?
tert-butyl formate;2-(1H-indol-5-yl)acetonitrile has a molecular weight of 258.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-(1H-indol-5-yl)acetonitrile is sourced from PubChem (CID 174767492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).