2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile

C18H18N2O — CID 106787973

IUPAC2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2c3ccccc3CC2C)ccc1C#N
InChIInChI=1S/C18H18N2O/c1-13-9-15-5-3-4-6-17(15)20(13)12-14-7-8-16(11-19)18(10-14)21-2/h3-8,10,13H,9,12H2,1-2H3
InChIKeyKDKMESBNMOZGLN-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.52
Rot. Bonds3

About 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile

2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile (PubChem CID 106787973) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile
PubChem CID106787973
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2c3ccccc3CC2C)ccc1C#N
InChIInChI=1S/C18H18N2O/c1-13-9-15-5-3-4-6-17(15)20(13)12-14-7-8-16(11-19)18(10-14)21-2/h3-8,10,13H,9,12H2,1-2H3
InChIKeyKDKMESBNMOZGLN-UHFFFAOYSA-N
XLogP3.52
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methoxybenzonitrile
CID 106787989
N-methyl-1-[4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
CID 62423502
2-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroindole
CID 22199925
1-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydroindole
CID 22199928
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-2,3-dihydroindole
CID 173088754
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106788307
5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]thiophene-3-carbonitrile
CID 75398514
4-chloro-2-methoxy-6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]phenol
CID 104667249
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-oxadiazole
CID 110653233
4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106792785
3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]methyl]-1,2,4-oxadiazole
CID 25336487
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile (CID 106787973) is 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile is COc1cc(CN2c3ccccc3CC2C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The InChIKey is KDKMESBNMOZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-9-15-5-3-4-6-17(15)20(13)12-14-7-8-16(11-19)18(10-14)21-2/h3-8,10,13H,9,12H2,1-2H3.
What are the key properties of 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile?
2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106787973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).