2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate

C19H28N4O6S — CID 88635826

IUPAC2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
SMILESCc1cc2c(OCC(O)CNC(C)NC(=O)C(C)SCCO[N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C19H28N4O6S/c1-12-9-16-17(21-12)5-4-6-18(16)28-11-15(24)10-20-14(3)22-19(25)13(2)30-8-7-29-23(26)27/h4-6,9,13-15,20-21,24H,7-8,10-11H2,1-3H3,(H,22,25)
InChIKeyXFLQNJNAUYOYCO-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.60
Rot. Bonds13

About 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate

2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate (PubChem CID 88635826) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate.

Molecular Properties

Compound Name2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
PubChem CID88635826
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Name2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
SMILESCc1cc2c(OCC(O)CNC(C)NC(=O)C(C)SCCO[N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C19H28N4O6S/c1-12-9-16-17(21-12)5-4-6-18(16)28-11-15(24)10-20-14(3)22-19(25)13(2)30-8-7-29-23(26)27/h4-6,9,13-15,20-21,24H,7-8,10-11H2,1-3H3,(H,22,25)
InChIKeyXFLQNJNAUYOYCO-UHFFFAOYSA-N
XLogP1.60
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-amino-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 163771819
1-(3-methoxypropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3763936
(2S)-1-(furan-2-ylmethylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 1490629
[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 70380600
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
CID 19852932
1-[[2-(methoxymethyl)-1H-indol-4-yl]oxy]-3-(propan-2-ylamino)propan-2-ol
CID 154122806
7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 76971846
2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate
CID 19853034
3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70471167
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
CID 23335562

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
The IUPAC name of 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate (CID 88635826) is 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate.
What is the SMILES notation for 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
The canonical SMILES for 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate is Cc1cc2c(OCC(O)CNC(C)NC(=O)C(C)SCCO[N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
The InChIKey is XFLQNJNAUYOYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-12-9-16-17(21-12)5-4-6-18(16)28-11-15(24)10-20-14(3)22-19(25)13(2)30-8-7-29-23(26)27/h4-6,9,13-15,20-21,24H,7-8,10-11H2,1-3H3,(H,22,25).
What are the key properties of 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate has a molecular weight of 440.52 g/mol, XLogP of 1.60, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate is sourced from PubChem (CID 88635826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).