4-(1H-indol-3-yl)-4-oxobutanoic acid

C12H11NO3 — CID 730037

IUPAC4-(1H-indol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16)
InChIKeyNLUOPJQCFYTMGC-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.22
Rot. Bonds4

About 4-(1H-indol-3-yl)-4-oxobutanoic acid

4-(1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 730037) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID730037
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-(1H-indol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16)
InChIKeyNLUOPJQCFYTMGC-UHFFFAOYSA-N
XLogP2.22
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1H-indol-3-yl)-4-oxobutanoic acid (CID 730037) is 4-(1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1H-indol-3-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is NLUOPJQCFYTMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16).
What are the key properties of 4-(1H-indol-3-yl)-4-oxobutanoic acid?
4-(1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 730037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).