(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium

C21H31N3O7S — CID 139060330

IUPAC(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium
SMILESC[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)C[C@@H](O)C(=O)[O-]
InChIInChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.1/s1
InChIKeyQHATUKWEVNMHRY-ARGLLVQISA-N
MW469.56 g/mol
LogP-1.65
Rot. Bonds9

About (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium

(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium (PubChem CID 139060330) has the molecular formula C21H31N3O7S and a molecular weight of 469.56 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium
PubChem CID139060330
Molecular FormulaC21H31N3O7S
Molecular Weight469.56 g/mol
Exact Mass469.19
IUPAC Name(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium
SMILESC[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)C[C@@H](O)C(=O)[O-]
InChIInChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.1/s1
InChIKeyQHATUKWEVNMHRY-ARGLLVQISA-N
XLogP-1.65
TPSA155.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
CID 67157590
2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 162623876
4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid
CID 67534964
1-[(2R)-2-[[5-(2-ethylsulfonylethyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propan-2-ol
CID 67716618
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol
CID 19921664
3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412529
bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
CID 131873425
2-[5-(pyrrolidin-1-ylmethylsulfonyl)-1H-indol-3-yl]ethanol
CID 23584716
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871
3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]propanamide
CID 54079951

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium?
The IUPAC name of (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium (CID 139060330) is (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium.
What is the SMILES notation for (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium?
The canonical SMILES for (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium is C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)C[C@@H](O)C(=O)[O-].
What is the InChIKey of (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium?
The InChIKey is QHATUKWEVNMHRY-ARGLLVQISA-N. The full InChI is InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.1/s1.
What are the key properties of (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium?
(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium has a molecular weight of 469.56 g/mol, XLogP of -1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium is sourced from PubChem (CID 139060330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).