4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile

C17H16N2 — CID 114480954

IUPAC4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCc2ccccc21
InChIInChI=1S/C17H16N2/c1-13-10-14(11-18)6-7-16(13)12-19-9-8-15-4-2-3-5-17(15)19/h2-7,10H,8-9,12H2,1H3
InChIKeyOPHDBAXZEXGJQN-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.43
Rot. Bonds2

About 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile

4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile (PubChem CID 114480954) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
PubChem CID114480954
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCc2ccccc21
InChIInChI=1S/C17H16N2/c1-13-10-14(11-18)6-7-16(13)12-19-9-8-15-4-2-3-5-17(15)19/h2-7,10H,8-9,12H2,1H3
InChIKeyOPHDBAXZEXGJQN-UHFFFAOYSA-N
XLogP3.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 114481209
4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzenecarboximidamide
CID 114483353
4-(2,3-dihydroindol-1-ylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482447
4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile
CID 114484252
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,2-oxazole
CID 121174038
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
CID 63373055

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile (CID 114480954) is 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CCc2ccccc21.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile?
The InChIKey is OPHDBAXZEXGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-13-10-14(11-18)6-7-16(13)12-19-9-8-15-4-2-3-5-17(15)19/h2-7,10H,8-9,12H2,1H3.
What are the key properties of 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile?
4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile is sourced from PubChem (CID 114480954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).