4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide

C13H14N2O4 — CID 171899970

IUPAC4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C13H14N2O4/c14-11(18)4-10(17)13(19)8-2-1-3-9-12(8)7(6-16)5-15-9/h1-3,5-6,10,13,15,17,19H,4H2,(H2,14,18)
InChIKeyKXGYLNOSXKHOFR-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.25
Rot. Bonds5

About 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide

4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide (PubChem CID 171899970) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide
PubChem CID171899970
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C13H14N2O4/c14-11(18)4-10(17)13(19)8-2-1-3-9-12(8)7(6-16)5-15-9/h1-3,5-6,10,13,15,17,19H,4H2,(H2,14,18)
InChIKeyKXGYLNOSXKHOFR-UHFFFAOYSA-N
XLogP0.25
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
CID 170820672
4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
CID 171858734
3,4-dihydroxy-4-(1H-indol-4-yl)butanamide
CID 171899347
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide
CID 171899102
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
3,4-dihydroxy-4-[2-(hydroxyiminomethyl)phenyl]butanamide
CID 171899286
4-(2-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898907
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
4-(5-chloro-3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanamide
CID 171899432
4-(2,3-dioxo-1H-indol-7-yl)-3,4-dihydroxybutanamide
CID 171899954

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide?
The IUPAC name of 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide (CID 171899970) is 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide?
The canonical SMILES for 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide is NC(=O)CC(O)C(O)c1cccc2[nH]cc(C=O)c12.
What is the InChIKey of 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide?
The InChIKey is KXGYLNOSXKHOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-11(18)4-10(17)13(19)8-2-1-3-9-12(8)7(6-16)5-15-9/h1-3,5-6,10,13,15,17,19H,4H2,(H2,14,18).
What are the key properties of 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide?
4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide has a molecular weight of 262.26 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide is sourced from PubChem (CID 171899970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).