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

C17H16ClN3 — CID 63235803

IUPAC4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CC(CCN)c3ccccc32)cc1Cl
InChIInChI=1S/C17H16ClN3/c18-16-9-14(6-5-12(16)10-20)21-11-13(7-8-19)15-3-1-2-4-17(15)21/h1-6,9,13H,7-8,11,19H2
InChIKeyVWYJJKBQOMJUPA-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.80
Rot. Bonds3

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

4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile (PubChem CID 63235803) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile
PubChem CID63235803
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CC(CCN)c3ccccc32)cc1Cl
InChIInChI=1S/C17H16ClN3/c18-16-9-14(6-5-12(16)10-20)21-11-13(7-8-19)15-3-1-2-4-17(15)21/h1-6,9,13H,7-8,11,19H2
InChIKeyVWYJJKBQOMJUPA-UHFFFAOYSA-N
XLogP3.80
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile (CID 63235803) is 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile is N#Cc1ccc(N2CC(CCN)c3ccccc32)cc1Cl.
What is the InChIKey of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile?
The InChIKey is VWYJJKBQOMJUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-16-9-14(6-5-12(16)10-20)21-11-13(7-8-19)15-3-1-2-4-17(15)21/h1-6,9,13H,7-8,11,19H2.
What are the key properties of 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile?
4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile has a molecular weight of 297.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 63235803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).