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

C13H13NO4 — CID 57149405

IUPAC2-(1H-indol-3-yl)-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13NO4/c1-7(12(15)16)11(13(17)18)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,1H3,(H,15,16)(H,17,18)
InChIKeySDYREAQQMOYOQR-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.06
Rot. Bonds4

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

2-(1H-indol-3-yl)-3-methylbutanedioic acid (PubChem CID 57149405) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-3-methylbutanedioic acid
PubChem CID57149405
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(1H-indol-3-yl)-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13NO4/c1-7(12(15)16)11(13(17)18)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,1H3,(H,15,16)(H,17,18)
InChIKeySDYREAQQMOYOQR-UHFFFAOYSA-N
XLogP2.06
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
3-propan-2-yl-1H-indole
CID 12534824
2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
N-[1-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 50916095
3-amino-3-(1H-indol-3-yl)-N,2-dimethylpropanamide
CID 59878227
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-3-methylbutanedioic acid?
The IUPAC name of 2-(1H-indol-3-yl)-3-methylbutanedioic acid (CID 57149405) is 2-(1H-indol-3-yl)-3-methylbutanedioic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-3-methylbutanedioic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-3-methylbutanedioic acid is CC(C(=O)O)C(C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-3-methylbutanedioic acid?
The InChIKey is SDYREAQQMOYOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7(12(15)16)11(13(17)18)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1H-indol-3-yl)-3-methylbutanedioic acid?
2-(1H-indol-3-yl)-3-methylbutanedioic acid has a molecular weight of 247.25 g/mol, XLogP of 2.06, 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)-3-methylbutanedioic acid is sourced from PubChem (CID 57149405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).