ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane

C36H35AlCl3N3O4S — CID 159235260

About ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane

ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane (PubChem CID 159235260) has the molecular formula C36H35AlCl3N3O4S and a molecular weight of 739.10 g/mol. Its IUPAC name is ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane.

Molecular Properties

• Compound Name: ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane
• PubChem CID: 159235260
• Molecular Formula: C36H35AlCl3N3O4S
• Molecular Weight: 739.10 g/mol
• Exact Mass: 737.12
• IUPAC Name: ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane
• SMILES: CCOC(=O)C(C)(C)Cc1cc2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1.Cl[Al](Cl)Cl
• InChI: InChI=1S/C36H35N3O4S.Al.3ClH/c1-5-42-35(40)36(2,3)20-28-18-27-19-29(43-23-34-38-30-8-6-7-9-32(30)44-34)15-16-31(27)39(28)22-24-10-12-25(13-11-24)26-14-17-33(41-4)37-21-26;;;;/h6-19,21H,5,20,22-23H2,1-4H3;;3*1H/q;+3;;;/p-3
• InChIKey: KTJVMEYQUTTXKF-UHFFFAOYSA-K
• XLogP: 9.77
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.10
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane?

The IUPAC name of ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane (CID 159235260) is ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane.

What is the SMILES notation for ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane?

The canonical SMILES for ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane is CCOC(=O)C(C)(C)Cc1cc2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1.Cl[Al](Cl)Cl.

What is the InChIKey of ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane?

The InChIKey is KTJVMEYQUTTXKF-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H35N3O4S.Al.3ClH/c1-5-42-35(40)36(2,3)20-28-18-27-19-29(43-23-34-38-30-8-6-7-9-32(30)44-34)15-16-31(27)39(28)22-24-10-12-25(13-11-24)26-14-17-33(41-4)37-21-26;;;;/h6-19,21H,5,20,22-23H2,1-4H3;;3*1H/q;+3;;;/p-3.

What are the key properties of ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane?

ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane has a molecular weight of 739.10 g/mol, XLogP of 9.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane is sourced from PubChem (CID 159235260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).