2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile

C16H20N2O3S — CID 154784244

IUPAC2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile
SMILESCC(C)S(=O)(=O)CCCOc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C16H20N2O3S/c1-12(2)22(19,20)9-3-8-21-14-4-5-16-15(10-14)13(6-7-17)11-18-16/h4-5,10-12,18H,3,6,8-9H2,1-2H3
InChIKeyMXCSQPBGVJCFKD-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.83
Rot. Bonds7

About 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile

2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile (PubChem CID 154784244) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile
PubChem CID154784244
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile
SMILESCC(C)S(=O)(=O)CCCOc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C16H20N2O3S/c1-12(2)22(19,20)9-3-8-21-14-4-5-16-15(10-14)13(6-7-17)11-18-16/h4-5,10-12,18H,3,6,8-9H2,1-2H3
InChIKeyMXCSQPBGVJCFKD-UHFFFAOYSA-N
XLogP2.83
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-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

Related Compounds

2-[[3-(2-amino-2-methylpropyl)-1H-indol-5-yl]oxy]acetonitrile
CID 20806577
N-[6-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]oxy]hexyl]methanesulfonamide
CID 70100959
2-(5-propoxy-1H-indol-3-yl)acetaldehyde
CID 144631653
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
CID 67906300
N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
N-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexyl]methanesulfonamide;hydrochloride
CID 22097965
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
5-[5-(2-bromoethoxy)-1H-indol-3-yl]pentan-2-one
CID 148521037

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile (CID 154784244) is 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile is CC(C)S(=O)(=O)CCCOc1ccc2[nH]cc(CC#N)c2c1.
What is the InChIKey of 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile?
The InChIKey is MXCSQPBGVJCFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-12(2)22(19,20)9-3-8-21-14-4-5-16-15(10-14)13(6-7-17)11-18-16/h4-5,10-12,18H,3,6,8-9H2,1-2H3.
What are the key properties of 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile?
2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile has a molecular weight of 320.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-propan-2-ylsulfonylpropoxy)-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 154784244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).