actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C36H42Ac3N2O8 — CID 18731798

About actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 18731798) has the molecular formula C36H42Ac3N2O8 and a molecular weight of 1311.74 g/mol. Its IUPAC name is actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 18731798
• Molecular Formula: C36H42Ac3N2O8
• Molecular Weight: 1311.74 g/mol
• Exact Mass: 1311.38
• IUPAC Name: actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: COC(=O)C1OC(Oc2ccc(-c3c(C)c4cc(C)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)C(O)C(O)C1O.[Ac].[Ac].[Ac]
• InChI: InChI=1S/C36H42N2O8.3Ac/c1-22-6-15-29-28(20-22)23(2)30(38(29)21-24-7-11-26(12-8-24)44-19-18-37-16-4-5-17-37)25-9-13-27(14-10-25)45-36-33(41)31(39)32(40)34(46-36)35(42)43-3;;;/h6-15,20,31-34,36,39-41H,4-5,16-19,21H2,1-3H3
• InChIKey: BSEDQAHRFSFKBK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 122.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1311.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 18731798) is actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(-c3c(C)c4cc(C)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)C(O)C(O)C1O.[Ac].[Ac].[Ac].

What is the InChIKey of actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is BSEDQAHRFSFKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O8.3Ac/c1-22-6-15-29-28(20-22)23(2)30(38(29)21-24-7-11-26(12-8-24)44-19-18-37-16-4-5-17-37)25-9-13-27(14-10-25)45-36-33(41)31(39)32(40)34(46-36)35(42)43-3;;;/h6-15,20,31-34,36,39-41H,4-5,16-19,21H2,1-3H3;;;.

What are the key properties of actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 1311.74 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 18731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).