2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile

C21H21ClN2O2 — CID 141472141

IUPAC2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile
SMILESCc1cc(OCCCn2ccc3ccc(OCC#N)cc32)cc(C)c1Cl
InChIInChI=1S/C21H21ClN2O2/c1-15-12-19(13-16(2)21(15)22)25-10-3-8-24-9-6-17-4-5-18(14-20(17)24)26-11-7-23/h4-6,9,12-14H,3,8,10-11H2,1-2H3
InChIKeyNXNDXLXWGPBPFJ-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.28
Rot. Bonds7

About 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile

2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile (PubChem CID 141472141) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile
PubChem CID141472141
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile
SMILESCc1cc(OCCCn2ccc3ccc(OCC#N)cc32)cc(C)c1Cl
InChIInChI=1S/C21H21ClN2O2/c1-15-12-19(13-16(2)21(15)22)25-10-3-8-24-9-6-17-4-5-18(14-20(17)24)26-11-7-23/h4-6,9,12-14H,3,8,10-11H2,1-2H3
InChIKeyNXNDXLXWGPBPFJ-UHFFFAOYSA-N
XLogP5.28
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide
CID 141472160
2-(1-methylsulfonylindol-6-yl)oxyacetonitrile
CID 18789662
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
methyl 1-[2-(4-chloro-3-methylphenoxy)ethyl]indole-6-carboxylate
CID 4985597
2-[4-(3-indol-1-ylpropoxy)phenyl]acetonitrile
CID 11162092
1-[3-(4-chlorophenoxy)propyl]-5-ethoxyindole
CID 110830948
1-(3-ethoxypropyl)-6-methylindole
CID 116546661
2,2-dimethyl-5-(5-propoxyindol-1-yl)pentanenitrile
CID 116625622
4-(5-ethoxyindol-1-yl)butanenitrile
CID 110830965
2-(4-bromo-3,5-dimethylphenoxy)acetonitrile
CID 22688454
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrazol-3-amine
CID 55205423
1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole
CID 110831449

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile?
The IUPAC name of 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile (CID 141472141) is 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile is Cc1cc(OCCCn2ccc3ccc(OCC#N)cc32)cc(C)c1Cl.
What is the InChIKey of 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile?
The InChIKey is NXNDXLXWGPBPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-15-12-19(13-16(2)21(15)22)25-10-3-8-24-9-6-17-4-5-18(14-20(17)24)26-11-7-23/h4-6,9,12-14H,3,8,10-11H2,1-2H3.
What are the key properties of 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile?
2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile has a molecular weight of 368.86 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile is sourced from PubChem (CID 141472141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).