1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol

C17H16N2O5 — CID 109413074

IUPAC1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)COc2cccc3[nH]ccc23)c1
InChIInChI=1S/C17H16N2O5/c20-13(10-23-14-4-1-3-12(9-14)19(21)22)11-24-17-6-2-5-16-15(17)7-8-18-16/h1-9,13,18,20H,10-11H2
InChIKeyQOVSJPUKZHZUAU-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.89
Rot. Bonds7

About 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol

1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 109413074) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol
PubChem CID109413074
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)COc2cccc3[nH]ccc23)c1
InChIInChI=1S/C17H16N2O5/c20-13(10-23-14-4-1-3-12(9-14)19(21)22)11-24-17-6-2-5-16-15(17)7-8-18-16/h1-9,13,18,20H,10-11H2
InChIKeyQOVSJPUKZHZUAU-UHFFFAOYSA-N
XLogP2.89
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 99783327
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535
(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 8009094
1H-indol-4-yl (4-nitrophenyl) carbonate
CID 154000024
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(1H-indol-4-yloxy)propan-2-ol
CID 166212862

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol (CID 109413074) is 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)COc2cccc3[nH]ccc23)c1.
What is the InChIKey of 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is QOVSJPUKZHZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-13(10-23-14-4-1-3-12(9-14)19(21)22)11-24-17-6-2-5-16-15(17)7-8-18-16/h1-9,13,18,20H,10-11H2.
What are the key properties of 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol?
1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 328.32 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 109413074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).