bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate

C40H54N6O8S2 — CID 67185872

IUPACbis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate
SMILESCN(C)CCc1cn(COC(=O)/C=C/C(=O)OCn2cc(CCN(C)C)c3cc(CS(=O)(=O)N4CCCC4)ccc32)c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C40H54N6O8S2/c1-41(2)21-15-33-25-43(37-11-9-31(23-35(33)37)27-55(49,50)45-17-5-6-18-45)29-53-39(47)13-14-40(48)54-30-44-26-34(16-22-42(3)4)36-24-32(10-12-38(36)44)28-56(51,52)46-19-7-8-20-46/h9-14,23-26H,5-8,15-22,27-30H2,1-4H3/b14-13+
InChIKeyKWTQLRXSCTUSDC-BUHFOSPRSA-N
MW811.04 g/mol
LogP3.91
Rot. Bonds18

About bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate

bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate (PubChem CID 67185872) has the molecular formula C40H54N6O8S2 and a molecular weight of 811.04 g/mol. Its IUPAC name is bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate
PubChem CID67185872
Molecular FormulaC40H54N6O8S2
Molecular Weight811.04 g/mol
Exact Mass810.34
IUPAC Namebis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate
SMILESCN(C)CCc1cn(COC(=O)/C=C/C(=O)OCn2cc(CCN(C)C)c3cc(CS(=O)(=O)N4CCCC4)ccc32)c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C40H54N6O8S2/c1-41(2)21-15-33-25-43(37-11-9-31(23-35(33)37)27-55(49,50)45-17-5-6-18-45)29-53-39(47)13-14-40(48)54-30-44-26-34(16-22-42(3)4)36-24-32(10-12-38(36)44)28-56(51,52)46-19-7-8-20-46/h9-14,23-26H,5-8,15-22,27-30H2,1-4H3/b14-13+
InChIKeyKWTQLRXSCTUSDC-BUHFOSPRSA-N
XLogP3.91
TPSA143.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate (CID 67185872) is bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate is CN(C)CCc1cn(COC(=O)/C=C/C(=O)OCn2cc(CCN(C)C)c3cc(CS(=O)(=O)N4CCCC4)ccc32)c2ccc(CS(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate?
The InChIKey is KWTQLRXSCTUSDC-BUHFOSPRSA-N. The full InChI is InChI=1S/C40H54N6O8S2/c1-41(2)21-15-33-25-43(37-11-9-31(23-35(33)37)27-55(49,50)45-17-5-6-18-45)29-53-39(47)13-14-40(48)54-30-44-26-34(16-22-42(3)4)36-24-32(10-12-38(36)44)28-56(51,52)46-19-7-8-20-46/h9-14,23-26H,5-8,15-22,27-30H2,1-4H3/b14-13+.
What are the key properties of bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate?
bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate has a molecular weight of 811.04 g/mol, XLogP of 3.91, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 67185872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).