3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane

C39H39N3O6S2 — CID 135306982

About 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane

3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane (PubChem CID 135306982) has the molecular formula C39H39N3O6S2 and a molecular weight of 709.89 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane
• PubChem CID: 135306982
• Molecular Formula: C39H39N3O6S2
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.23
• IUPAC Name: 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane
• SMILES: C1C2CC12.COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(S(C)(=O)=O)c4cc(OCc5nc6ccccc6s5)ccc43)cc2)cn1
• InChI: InChI=1S/C35H33N3O6S2.C4H6/c1-35(2,34(39)40)18-29-33(46(4,41)42)26-17-25(44-21-32-37-27-7-5-6-8-30(27)45-32)14-15-28(26)38(29)20-22-9-11-23(12-10-22)24-13-16-31(43-3)36-19-24;1-3-2-4(1)3/h5-17,19H,18,20-21H2,1-4H3,(H,39,40);3-4H,1-2H2
• InChIKey: VKPXKNZOVRZZPG-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane?

The IUPAC name of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane (CID 135306982) is 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane.

What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane?

The canonical SMILES for 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane is C1C2CC12.COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(S(C)(=O)=O)c4cc(OCc5nc6ccccc6s5)ccc43)cc2)cn1.

What is the InChIKey of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane?

The InChIKey is VKPXKNZOVRZZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6S2.C4H6/c1-35(2,34(39)40)18-29-33(46(4,41)42)26-17-25(44-21-32-37-27-7-5-6-8-30(27)45-32)14-15-28(26)38(29)20-22-9-11-23(12-10-22)24-13-16-31(43-3)36-19-24;1-3-2-4(1)3/h5-17,19H,18,20-21H2,1-4H3,(H,39,40);3-4H,1-2H2.

What are the key properties of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane?

3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane has a molecular weight of 709.89 g/mol, XLogP of 8.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane is sourced from PubChem (CID 135306982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).