(2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one

C17H17NO3 — CID 95561603

IUPAC(2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Cc1cccnc1)C2
InChIInChI=1S/C17H17NO3/c1-20-15-8-12-7-13(6-11-4-3-5-18-10-11)17(19)14(12)9-16(15)21-2/h3-5,8-10,13H,6-7H2,1-2H3/t13-/m1/s1
InChIKeyXZGSFSKEUREBBD-CYBMUJFWSA-N
MW283.33 g/mol
LogP2.70
Rot. Bonds4

About (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one

(2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one (PubChem CID 95561603) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one
PubChem CID95561603
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Cc1cccnc1)C2
InChIInChI=1S/C17H17NO3/c1-20-15-8-12-7-13(6-11-4-3-5-18-10-11)17(19)14(12)9-16(15)21-2/h3-5,8-10,13H,6-7H2,1-2H3/t13-/m1/s1
InChIKeyXZGSFSKEUREBBD-CYBMUJFWSA-N
XLogP2.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-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 (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one (CID 95561603) is (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)[C@H](Cc1cccnc1)C2.
What is the InChIKey of (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one?
The InChIKey is XZGSFSKEUREBBD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-15-8-12-7-13(6-11-4-3-5-18-10-11)17(19)14(12)9-16(15)21-2/h3-5,8-10,13H,6-7H2,1-2H3/t13-/m1/s1.
What are the key properties of (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one?
(2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-dimethoxy-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 95561603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).