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

C12H11NO4 — CID 588708

IUPAC2-(1H-indol-3-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)
InChIKeyHVTXQEBIPXLXDW-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.81
Rot. Bonds4

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

2-(1H-indol-3-yl)butanedioic acid (PubChem CID 588708) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)butanedioic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)butanedioic acid
PubChem CID588708
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(1H-indol-3-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)
InChIKeyHVTXQEBIPXLXDW-UHFFFAOYSA-N
XLogP1.81
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
2-(4-chloro-1H-indol-3-yl)butanedioic acid
CID 23513553
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 1378766
(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 122197311

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)butanedioic acid?
The IUPAC name of 2-(1H-indol-3-yl)butanedioic acid (CID 588708) is 2-(1H-indol-3-yl)butanedioic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)butanedioic acid?
The canonical SMILES for 2-(1H-indol-3-yl)butanedioic acid is O=C(O)CC(C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)butanedioic acid?
The InChIKey is HVTXQEBIPXLXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17).
What are the key properties of 2-(1H-indol-3-yl)butanedioic acid?
2-(1H-indol-3-yl)butanedioic acid has a molecular weight of 233.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)butanedioic acid is sourced from PubChem (CID 588708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).