3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile

C17H17N3O — CID 114456458

IUPAC3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCc2cccc(N)c21
InChIInChI=1S/C17H17N3O/c1-21-16-6-5-12(10-18)9-14(16)11-20-8-7-13-3-2-4-15(19)17(13)20/h2-6,9H,7-8,11,19H2,1H3
InChIKeyGZOSJYMZRUXZPD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.71
Rot. Bonds3

About 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile

3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile (PubChem CID 114456458) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile
PubChem CID114456458
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCc2cccc(N)c21
InChIInChI=1S/C17H17N3O/c1-21-16-6-5-12(10-18)9-14(16)11-20-8-7-13-3-2-4-15(19)17(13)20/h2-6,9H,7-8,11,19H2,1H3
InChIKeyGZOSJYMZRUXZPD-UHFFFAOYSA-N
XLogP2.71
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
CID 114480954
1-[(2,6-dichloro-3-pyridinyl)methyl]-2,3-dihydroindol-7-amine
CID 106994975
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 115963753
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
CID 91649200
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
1-[2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydroindol-7-amine
CID 114456237
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217

Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile (CID 114456458) is 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCc2cccc(N)c21.
What is the InChIKey of 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile?
The InChIKey is GZOSJYMZRUXZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-16-6-5-12(10-18)9-14(16)11-20-8-7-13-3-2-4-15(19)17(13)20/h2-6,9H,7-8,11,19H2,1H3.
What are the key properties of 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile?
3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-2,3-dihydroindol-1-yl)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 114456458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).