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

C25H22N4O2 — CID 10309844

IUPAC6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one
SMILESN[C@H](COc1cncc(-c2ccc3c(=O)[nH]ccc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H22N4O2/c26-20(10-19-13-29-24-4-2-1-3-22(19)24)15-31-21-11-18(12-27-14-21)16-5-6-23-17(9-16)7-8-28-25(23)30/h1-9,11-14,20,29H,10,15,26H2,(H,28,30)/t20-/m0/s1
InChIKeyLNNKVVBFVNQCFM-FQEVSTJZSA-N
MW410.48 g/mol
LogP4.02
Rot. Bonds6

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

6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one (PubChem CID 10309844) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one
PubChem CID10309844
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one
SMILESN[C@H](COc1cncc(-c2ccc3c(=O)[nH]ccc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H22N4O2/c26-20(10-19-13-29-24-4-2-1-3-22(19)24)15-31-21-11-18(12-27-14-21)16-5-6-23-17(9-16)7-8-28-25(23)30/h1-9,11-14,20,29H,10,15,26H2,(H,28,30)/t20-/m0/s1
InChIKeyLNNKVVBFVNQCFM-FQEVSTJZSA-N
XLogP4.02
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one (CID 10309844) is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one is N[C@H](COc1cncc(-c2ccc3c(=O)[nH]ccc3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one?
The InChIKey is LNNKVVBFVNQCFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22N4O2/c26-20(10-19-13-29-24-4-2-1-3-22(19)24)15-31-21-11-18(12-27-14-21)16-5-6-23-17(9-16)7-8-28-25(23)30/h1-9,11-14,20,29H,10,15,26H2,(H,28,30)/t20-/m0/s1.
What are the key properties of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one?
6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one has a molecular weight of 410.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 10309844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).