2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid

C14H14N2O5 — CID 4656408

IUPAC2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVAFNMNRKDDAKRM-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.75
Rot. Bonds6

About 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid

2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid (PubChem CID 4656408) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
PubChem CID4656408
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVAFNMNRKDDAKRM-UHFFFAOYSA-N
XLogP0.75
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid (CID 4656408) is 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid?
The InChIKey is VAFNMNRKDDAKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid?
2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid has a molecular weight of 290.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid is sourced from PubChem (CID 4656408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).