3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile

C19H17N5O2 — CID 68844257

IUPAC3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCNCCOc3ccc4nonc4c3)c2c1
InChIInChI=1S/C19H17N5O2/c20-11-13-1-3-17-16(9-13)14(12-22-17)5-6-21-7-8-25-15-2-4-18-19(10-15)24-26-23-18/h1-4,9-10,12,21-22H,5-8H2
InChIKeyZAANQHTXMBYEMO-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.79
Rot. Bonds7

About 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile

3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile (PubChem CID 68844257) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile
PubChem CID68844257
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCNCCOc3ccc4nonc4c3)c2c1
InChIInChI=1S/C19H17N5O2/c20-11-13-1-3-17-16(9-13)14(12-22-17)5-6-21-7-8-25-15-2-4-18-19(10-15)24-26-23-18/h1-4,9-10,12,21-22H,5-8H2
InChIKeyZAANQHTXMBYEMO-UHFFFAOYSA-N
XLogP2.79
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile (CID 68844257) is 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCNCCOc3ccc4nonc4c3)c2c1.
What is the InChIKey of 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile?
The InChIKey is ZAANQHTXMBYEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c20-11-13-1-3-17-16(9-13)14(12-22-17)5-6-21-7-8-25-15-2-4-18-19(10-15)24-26-23-18/h1-4,9-10,12,21-22H,5-8H2.
What are the key properties of 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile?
3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile has a molecular weight of 347.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 68844257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).