2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate

C17H24N4O7 — CID 19853034

IUPAC2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate
SMILESCC(=O)N(CCNCC(O)COc1cccc2[nH]ccc12)OCCO[N+](=O)[O-]
InChIInChI=1S/C17H24N4O7/c1-13(22)20(27-9-10-28-21(24)25)8-7-18-11-14(23)12-26-17-4-2-3-16-15(17)5-6-19-16/h2-6,14,18-19,23H,7-12H2,1H3
InChIKeyDMPHEYUHVZZYHU-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.49
Rot. Bonds13

About 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate

2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate (PubChem CID 19853034) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate.

Molecular Properties

Compound Name2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate
PubChem CID19853034
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Name2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate
SMILESCC(=O)N(CCNCC(O)COc1cccc2[nH]ccc12)OCCO[N+](=O)[O-]
InChIInChI=1S/C17H24N4O7/c1-13(22)20(27-9-10-28-21(24)25)8-7-18-11-14(23)12-26-17-4-2-3-16-15(17)5-6-19-16/h2-6,14,18-19,23H,7-12H2,1H3
InChIKeyDMPHEYUHVZZYHU-UHFFFAOYSA-N
XLogP0.49
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
but-2-enedioate;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
CID 53422007
1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol
CID 109413074
[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 70380600
2,2,2-trifluoro-N-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]acetamide
CID 542557
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
2-hydroxybenzoic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 67681123
but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
CID 53446663
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
CID 23335526

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate?
The IUPAC name of 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate (CID 19853034) is 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate.
What is the SMILES notation for 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate?
The canonical SMILES for 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate is CC(=O)N(CCNCC(O)COc1cccc2[nH]ccc12)OCCO[N+](=O)[O-].
What is the InChIKey of 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate?
The InChIKey is DMPHEYUHVZZYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-13(22)20(27-9-10-28-21(24)25)8-7-18-11-14(23)12-26-17-4-2-3-16-15(17)5-6-19-16/h2-6,14,18-19,23H,7-12H2,1H3.
What are the key properties of 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate?
2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate has a molecular weight of 396.40 g/mol, XLogP of 0.49, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate is sourced from PubChem (CID 19853034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).