3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid

C45H62N3O17S4+ — CID 135161634

IUPAC3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid
SMILESCOS(=O)(=O)CCCC1(C)/C(=C\C(C)=C\C2=[N+](C(C)CCOC(C)(C)CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)O)Nc2ccc(S(=O)(=O)OC)cc21
InChIInChI=1S/C45H61N3O17S4/c1-30(26-38-44(5,20-11-25-67(55,56)61-7)34-28-32(68(57,58)62-8)12-14-36(34)46-38)27-39-45(6,21-10-24-66(52,53)54)35-29-33(69(59,60)63-9)13-15-37(35)47(39)31(2)19-23-64-43(3,4)22-18-42(51)65-48-40(49)16-17-41(48)50/h12-15,26-29,31H,10-11,16-25H2,1-9H3,(H,52,53,54)/p+1
InChIKeyHGEHXLNKHIFQOT-UHFFFAOYSA-O
MW1045.26 g/mol
LogP5.31
Rot. Bonds24

About 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid

3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid (PubChem CID 135161634) has the molecular formula C45H62N3O17S4+ and a molecular weight of 1045.26 g/mol. Its IUPAC name is 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid
PubChem CID135161634
Molecular FormulaC45H62N3O17S4+
Molecular Weight1045.26 g/mol
Exact Mass1044.30
IUPAC Name3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid
SMILESCOS(=O)(=O)CCCC1(C)/C(=C\C(C)=C\C2=[N+](C(C)CCOC(C)(C)CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)O)Nc2ccc(S(=O)(=O)OC)cc21
InChIInChI=1S/C45H61N3O17S4/c1-30(26-38-44(5,20-11-25-67(55,56)61-7)34-28-32(68(57,58)62-8)12-14-36(34)46-38)27-39-45(6,21-10-24-66(52,53)54)35-29-33(69(59,60)63-9)13-15-37(35)47(39)31(2)19-23-64-43(3,4)22-18-42(51)65-48-40(49)16-17-41(48)50/h12-15,26-29,31H,10-11,16-25H2,1-9H3,(H,52,53,54)/p+1
InChIKeyHGEHXLNKHIFQOT-UHFFFAOYSA-O
XLogP5.31
TPSA272.43 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.26
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid (CID 135161634) is 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid is COS(=O)(=O)CCCC1(C)/C(=C\C(C)=C\C2=[N+](C(C)CCOC(C)(C)CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)O)Nc2ccc(S(=O)(=O)OC)cc21.
What is the InChIKey of 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is HGEHXLNKHIFQOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H61N3O17S4/c1-30(26-38-44(5,20-11-25-67(55,56)61-7)34-28-32(68(57,58)62-8)12-14-36(34)46-38)27-39-45(6,21-10-24-66(52,53)54)35-29-33(69(59,60)63-9)13-15-37(35)47(39)31(2)19-23-64-43(3,4)22-18-42(51)65-48-40(49)16-17-41(48)50/h12-15,26-29,31H,10-11,16-25H2,1-9H3,(H,52,53,54)/p+1.
What are the key properties of 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid?
3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 1045.26 g/mol, XLogP of 5.31, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxybutan-2-yl]-5-methoxysulfonyl-2-[(E,3E)-3-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1H-indol-2-ylidene]-2-methylprop-1-enyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135161634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).