2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile

C17H16BrN3 — CID 114905477

IUPAC2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CC(CCN)c2ccccc21
InChIInChI=1S/C17H16BrN3/c18-14-6-5-12(10-20)17(9-14)21-11-13(7-8-19)15-3-1-2-4-16(15)21/h1-6,9,13H,7-8,11,19H2
InChIKeyJNGVCTRGYVAXDS-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.90
Rot. Bonds3

About 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile

2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile (PubChem CID 114905477) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile
PubChem CID114905477
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CC(CCN)c2ccccc21
InChIInChI=1S/C17H16BrN3/c18-14-6-5-12(10-20)17(9-14)21-11-13(7-8-19)15-3-1-2-4-16(15)21/h1-6,9,13H,7-8,11,19H2
InChIKeyJNGVCTRGYVAXDS-UHFFFAOYSA-N
XLogP3.90
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile?
The IUPAC name of 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile (CID 114905477) is 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile.
What is the SMILES notation for 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile?
The canonical SMILES for 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile is N#Cc1ccc(Br)cc1N1CC(CCN)c2ccccc21.
What is the InChIKey of 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile?
The InChIKey is JNGVCTRGYVAXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-14-6-5-12(10-20)17(9-14)21-11-13(7-8-19)15-3-1-2-4-16(15)21/h1-6,9,13H,7-8,11,19H2.
What are the key properties of 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile?
2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile has a molecular weight of 342.24 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-4-bromobenzonitrile is sourced from PubChem (CID 114905477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).