2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile

C14H16N2O — CID 82494814

IUPAC2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile
SMILESCCOc1ccc2c(c1)c(CC#N)c(C)n2C
InChIInChI=1S/C14H16N2O/c1-4-17-11-5-6-14-13(9-11)12(7-8-15)10(2)16(14)3/h5-6,9H,4,7H2,1-3H3
InChIKeyQOVOLLHXKFEXBC-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.95
Rot. Bonds3

About 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile

2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile (PubChem CID 82494814) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile
PubChem CID82494814
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile
SMILESCCOc1ccc2c(c1)c(CC#N)c(C)n2C
InChIInChI=1S/C14H16N2O/c1-4-17-11-5-6-14-13(9-11)12(7-8-15)10(2)16(14)3/h5-6,9H,4,7H2,1-3H3
InChIKeyQOVOLLHXKFEXBC-UHFFFAOYSA-N
XLogP2.95
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-butyl-5-methoxy-1,2-dimethylindole
CID 129194050
(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82500275
5-methoxy-1,2-dimethyl-3-pentylindole
CID 129194157
3-(1,2,5-trimethylindol-3-yl)propanenitrile
CID 82492674
1-(5-ethoxy-1,3-dimethylindol-2-yl)-N-methylethanamine
CID 84632447
4-(5-methoxy-1,2-dimethylindol-3-yl)butan-2-amine
CID 82498291
2-(4-ethoxy-2,6-difluorophenyl)acetonitrile
CID 46737617
2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile
CID 169303399
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
9-ethoxy-5-methylcyclohepta[b]indol-6-one
CID 139810045
[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methanamine
CID 125479327
2-chloro-5-ethoxy-1-methylindole-3-carbaldehyde
CID 82268916

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile?
The IUPAC name of 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile (CID 82494814) is 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile?
The canonical SMILES for 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile is CCOc1ccc2c(c1)c(CC#N)c(C)n2C.
What is the InChIKey of 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile?
The InChIKey is QOVOLLHXKFEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-4-17-11-5-6-14-13(9-11)12(7-8-15)10(2)16(14)3/h5-6,9H,4,7H2,1-3H3.
What are the key properties of 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile?
2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile is sourced from PubChem (CID 82494814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).