5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile

C26H21N5O — CID 23647570

IUPAC5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile
SMILESN#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIInChI=1S/C26H21N5O/c27-12-26-24(18-5-6-19-13-29-8-7-17(19)9-18)11-22(15-31-26)32-16-21(28)10-20-14-30-25-4-2-1-3-23(20)25/h1-9,11,13-15,21,30H,10,16,28H2/t21-/m0/s1
InChIKeyLPFSLLFZNNAVHL-NRFANRHFSA-N
MW419.49 g/mol
LogP4.60
Rot. Bonds6

About 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile

5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile (PubChem CID 23647570) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile
PubChem CID23647570
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile
SMILESN#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIInChI=1S/C26H21N5O/c27-12-26-24(18-5-6-19-13-29-8-7-17(19)9-18)11-22(15-31-26)32-16-21(28)10-20-14-30-25-4-2-1-3-23(20)25/h1-9,11,13-15,21,30H,10,16,28H2/t21-/m0/s1
InChIKeyLPFSLLFZNNAVHL-NRFANRHFSA-N
XLogP4.60
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile?
The IUPAC name of 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile (CID 23647570) is 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile is N#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1.
What is the InChIKey of 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile?
The InChIKey is LPFSLLFZNNAVHL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21N5O/c27-12-26-24(18-5-6-19-13-29-8-7-17(19)9-18)11-22(15-31-26)32-16-21(28)10-20-14-30-25-4-2-1-3-23(20)25/h1-9,11,13-15,21,30H,10,16,28H2/t21-/m0/s1.
What are the key properties of 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile?
5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-isoquinolin-6-ylpyridine-2-carbonitrile is sourced from PubChem (CID 23647570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).