4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol

C12H16N4O2 — CID 171879635

IUPAC4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)CCN2
InChIInChI=1S/C12H16N4O2/c13-16-15-6-4-11(17)12(18)9-1-2-10-8(7-9)3-5-14-10/h1-2,7,11-12,14,17-18H,3-6H2
InChIKeyZTZFOWOFTVSRNB-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.75
Rot. Bonds5

About 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol

4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol (PubChem CID 171879635) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol
PubChem CID171879635
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)CCN2
InChIInChI=1S/C12H16N4O2/c13-16-15-6-4-11(17)12(18)9-1-2-10-8(7-9)3-5-14-10/h1-2,7,11-12,14,17-18H,3-6H2
InChIKeyZTZFOWOFTVSRNB-UHFFFAOYSA-N
XLogP1.75
TPSA101.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901136
4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 171879616
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924
4-azido-1-(2-methyl-4-pyridinyl)butane-1,2-diol
CID 171878958
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017
3-azido-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)propane-1,2-diol
CID 170826178
3-amino-3-(2,3-dihydro-1H-indol-5-yl)propan-1-ol
CID 55297643

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol (CID 171879635) is 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)CCN2.
What is the InChIKey of 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol?
The InChIKey is ZTZFOWOFTVSRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-16-15-6-4-11(17)12(18)9-1-2-10-8(7-9)3-5-14-10/h1-2,7,11-12,14,17-18H,3-6H2.
What are the key properties of 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol?
4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol has a molecular weight of 248.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol is sourced from PubChem (CID 171879635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).