2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid

C13H14N4O4 — CID 170827406

IUPAC2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C13H14N4O4/c14-16-15-5-11(18)13(21)9-6-17(7-12(19)20)10-4-2-1-3-8(9)10/h1-4,6,11,13,18,21H,5,7H2,(H,19,20)
InChIKeyUWFSVTAHGHWISF-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.43
Rot. Bonds6

About 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid

2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid (PubChem CID 170827406) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid
PubChem CID170827406
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C13H14N4O4/c14-16-15-5-11(18)13(21)9-6-17(7-12(19)20)10-4-2-1-3-8(9)10/h1-4,6,11,13,18,21H,5,7H2,(H,19,20)
InChIKeyUWFSVTAHGHWISF-UHFFFAOYSA-N
XLogP1.43
TPSA131.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid (CID 170827406) is 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid is [N-]=[N+]=NCC(O)C(O)c1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid?
The InChIKey is UWFSVTAHGHWISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-16-15-5-11(18)13(21)9-6-17(7-12(19)20)10-4-2-1-3-8(9)10/h1-4,6,11,13,18,21H,5,7H2,(H,19,20).
What are the key properties of 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid?
2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid has a molecular weight of 290.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid is sourced from PubChem (CID 170827406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).