(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid

C12H11NO3 — CID 118796912

IUPAC(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
SMILESC[C@@H](C(=O)C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1
InChIKeyVSANSNPZLCXLRK-SSDOTTSWSA-N
MW217.22 g/mol
LogP1.93
Rot. Bonds3

About (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid

(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid (PubChem CID 118796912) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
PubChem CID118796912
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
SMILESC[C@@H](C(=O)C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1
InChIKeyVSANSNPZLCXLRK-SSDOTTSWSA-N
XLogP1.93
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 57149405
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2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-propan-2-yl-1H-indole
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1-(azetidin-1-yl)-2-(1H-indol-3-yl)propan-1-one
CID 67186064
O-methyl 2-(1H-indol-3-yl)propanethioate
CID 175999824
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
N-[1-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 50916095
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
3-(1H-indol-3-yl)pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid?
The IUPAC name of (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid (CID 118796912) is (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid?
The canonical SMILES for (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid is C[C@@H](C(=O)C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid?
The InChIKey is VSANSNPZLCXLRK-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid?
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid is sourced from PubChem (CID 118796912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).