4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid

C22H29N3O9S — CID 87259431

IUPAC4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
SMILESCN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)OC(=O)CCC(=O)OC(=O)CCC(=O)O)cc12
InChIInChI=1S/C22H29N3O9S/c1-24(2)11-10-16-13-23-18-5-4-15(12-17(16)18)14-35(31,32)25(3)34-22(30)9-8-21(29)33-20(28)7-6-19(26)27/h4-5,12-13,23H,6-11,14H2,1-3H3,(H,26,27)
InChIKeyNIIDIQKRQIJZOM-UHFFFAOYSA-N
MW511.55 g/mol
LogP1.21
Rot. Bonds13

About 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid

4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid (PubChem CID 87259431) has the molecular formula C22H29N3O9S and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
PubChem CID87259431
Molecular FormulaC22H29N3O9S
Molecular Weight511.55 g/mol
Exact Mass511.16
IUPAC Name4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
SMILESCN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)OC(=O)CCC(=O)OC(=O)CCC(=O)O)cc12
InChIInChI=1S/C22H29N3O9S/c1-24(2)11-10-16-13-23-18-5-4-15(12-17(16)18)14-35(31,32)25(3)34-22(30)9-8-21(29)33-20(28)7-6-19(26)27/h4-5,12-13,23H,6-11,14H2,1-3H3,(H,26,27)
InChIKeyNIIDIQKRQIJZOM-UHFFFAOYSA-N
XLogP1.21
TPSA163.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
CID 131873425
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
CID 67157590
decanoate;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 21188875
2-[4-[2-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethylamino]-2-oxoethyl]phenyl]acetamide
CID 14180980
2-[5-[(5-chloronaphthalen-2-yl)sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 160688645
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
N-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethyl]-4-[4-(methanesulfonamido)phenyl]butanamide
CID 14181006
2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 162623876
2-[4-(acetamidomethyl)phenyl]-N-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethyl]acetamide
CID 14180996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid (CID 87259431) is 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid is CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)OC(=O)CCC(=O)OC(=O)CCC(=O)O)cc12.
What is the InChIKey of 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
The InChIKey is NIIDIQKRQIJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O9S/c1-24(2)11-10-16-13-23-18-5-4-15(12-17(16)18)14-35(31,32)25(3)34-22(30)9-8-21(29)33-20(28)7-6-19(26)27/h4-5,12-13,23H,6-11,14H2,1-3H3,(H,26,27).
What are the key properties of 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid has a molecular weight of 511.55 g/mol, XLogP of 1.21, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 87259431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).