[(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone

C24H23N3O3S — CID 139399325

About [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone

[(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 139399325) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone
• PubChem CID: 139399325
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone
• SMILES: COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C(=O)c1nccs1)CC2
• InChI: InChI=1S/C24H23N3O3S/c1-29-21-12-15-7-9-27(24(28)23-25-8-10-31-23)20(18(15)13-22(21)30-2)11-16-14-26-19-6-4-3-5-17(16)19/h3-6,8,10,12-14,20,26H,7,9,11H2,1-2H3/t20-/m0/s1
• InChIKey: MABMKKXEACIJJC-FQEVSTJZSA-N
• XLogP: 4.62
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone?

The IUPAC name of [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone (CID 139399325) is [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone.

What is the SMILES notation for [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone?

The canonical SMILES for [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone is COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C(=O)c1nccs1)CC2.

What is the InChIKey of [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone?

The InChIKey is MABMKKXEACIJJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-29-21-12-15-7-9-27(24(28)23-25-8-10-31-23)20(18(15)13-22(21)30-2)11-16-14-26-19-6-4-3-5-17(16)19/h3-6,8,10,12-14,20,26H,7,9,11H2,1-2H3/t20-/m0/s1.

What are the key properties of [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone?

[(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 433.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 139399325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).