2-(1H-indol-3-ylsulfanyl)butanedioic acid

C12H11NO4S — CID 11837363

IUPAC2-(1H-indol-3-ylsulfanyl)butanedioic acid
SMILESO=C(O)CC(Sc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H11NO4S/c14-11(15)5-9(12(16)17)18-10-6-13-8-4-2-1-3-7(8)10/h1-4,6,9,13H,5H2,(H,14,15)(H,16,17)
InChIKeyXMVFTKYTDYMUNF-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.19
Rot. Bonds5

About 2-(1H-indol-3-ylsulfanyl)butanedioic acid

2-(1H-indol-3-ylsulfanyl)butanedioic acid (PubChem CID 11837363) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(1H-indol-3-ylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylsulfanyl)butanedioic acid
PubChem CID11837363
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name2-(1H-indol-3-ylsulfanyl)butanedioic acid
SMILESO=C(O)CC(Sc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H11NO4S/c14-11(15)5-9(12(16)17)18-10-6-13-8-4-2-1-3-7(8)10/h1-4,6,9,13H,5H2,(H,14,15)(H,16,17)
InChIKeyXMVFTKYTDYMUNF-UHFFFAOYSA-N
XLogP2.19
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
CID 167000700
S-(1H-indol-3-yl) carbamothioate
CID 118129188
(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid
CID 163253670
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
3-(1-phenylethylsulfanyl)-1H-indole
CID 43949396
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
N,N-dibenzyl-2-(1H-indol-3-ylsulfanyl)acetamide
CID 164625229

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylsulfanyl)butanedioic acid?
The IUPAC name of 2-(1H-indol-3-ylsulfanyl)butanedioic acid (CID 11837363) is 2-(1H-indol-3-ylsulfanyl)butanedioic acid.
What is the SMILES notation for 2-(1H-indol-3-ylsulfanyl)butanedioic acid?
The canonical SMILES for 2-(1H-indol-3-ylsulfanyl)butanedioic acid is O=C(O)CC(Sc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-ylsulfanyl)butanedioic acid?
The InChIKey is XMVFTKYTDYMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c14-11(15)5-9(12(16)17)18-10-6-13-8-4-2-1-3-7(8)10/h1-4,6,9,13H,5H2,(H,14,15)(H,16,17).
What are the key properties of 2-(1H-indol-3-ylsulfanyl)butanedioic acid?
2-(1H-indol-3-ylsulfanyl)butanedioic acid has a molecular weight of 265.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylsulfanyl)butanedioic acid is sourced from PubChem (CID 11837363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).