3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile

C17H16N2O — CID 13408842

IUPAC3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile
SMILESCOc1ccc2c(c1)CCN2Cc1cccc(C#N)c1
InChIInChI=1S/C17H16N2O/c1-20-16-5-6-17-15(10-16)7-8-19(17)12-14-4-2-3-13(9-14)11-18/h2-6,9-10H,7-8,12H2,1H3
InChIKeyFXMSKXDRORLKQR-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.13
Rot. Bonds3

About 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile

3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile (PubChem CID 13408842) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile
PubChem CID13408842
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile
SMILESCOc1ccc2c(c1)CCN2Cc1cccc(C#N)c1
InChIInChI=1S/C17H16N2O/c1-20-16-5-6-17-15(10-16)7-8-19(17)12-14-4-2-3-13(9-14)11-18/h2-6,9-10H,7-8,12H2,1H3
InChIKeyFXMSKXDRORLKQR-UHFFFAOYSA-N
XLogP3.13
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile (CID 13408842) is 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile is COc1ccc2c(c1)CCN2Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The InChIKey is FXMSKXDRORLKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-16-5-6-17-15(10-16)7-8-19(17)12-14-4-2-3-13(9-14)11-18/h2-6,9-10H,7-8,12H2,1H3.
What are the key properties of 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile?
3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 13408842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).