3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile

C21H21N5O2 — CID 10248888

IUPAC3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCNCCOc3ccc4nonc4c3)c2c1
InChIInChI=1S/C21H21N5O2/c22-13-15-4-6-19-18(11-15)16(14-24-19)3-1-2-8-23-9-10-27-17-5-7-20-21(12-17)26-28-25-20/h4-7,11-12,14,23-24H,1-3,8-10H2
InChIKeyLTTMVNDWTNNTBQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.57
Rot. Bonds9

About 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile

3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile (PubChem CID 10248888) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile
PubChem CID10248888
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCNCCOc3ccc4nonc4c3)c2c1
InChIInChI=1S/C21H21N5O2/c22-13-15-4-6-19-18(11-15)16(14-24-19)3-1-2-8-23-9-10-27-17-5-7-20-21(12-17)26-28-25-20/h4-7,11-12,14,23-24H,1-3,8-10H2
InChIKeyLTTMVNDWTNNTBQ-UHFFFAOYSA-N
XLogP3.57
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.57
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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Related Compounds

3-[2-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]ethyl]-1H-indole-5-carbonitrile
CID 68844257
3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile
CID 68841353
3-[4-(quinolin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10043717
3-[4-(pyridin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10470310
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile
CID 160920920
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid
CID 69144819
1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 18382458
3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile
CID 10386377
[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate
CID 174658653
5-[[2-[5-(5-cyano-1H-indol-3-yl)pentylamino]acetyl]amino]-1-benzofuran-2-carboxamide
CID 69143814

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile (CID 10248888) is 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCNCCOc3ccc4nonc4c3)c2c1.
What is the InChIKey of 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile?
The InChIKey is LTTMVNDWTNNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-13-15-4-6-19-18(11-15)16(14-24-19)3-1-2-8-23-9-10-27-17-5-7-20-21(12-17)26-28-25-20/h4-7,11-12,14,23-24H,1-3,8-10H2.
What are the key properties of 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile?
3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,1,3-benzoxadiazol-5-yloxy)ethylamino]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10248888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).