[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate

C19H28N4O6 — CID 154361050

IUPAC[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
SMILESCc1cc(OCC(O)CNCCNC(=O)CCCO[N+](=O)[O-])c2c(C)c[nH]c2c1
InChIInChI=1S/C19H28N4O6/c1-13-8-16-19(14(2)10-22-16)17(9-13)28-12-15(24)11-20-5-6-21-18(25)4-3-7-29-23(26)27/h8-10,15,20,22,24H,3-7,11-12H2,1-2H3,(H,21,25)
InChIKeyKALLGRQYTCNWPS-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.22
Rot. Bonds13

About [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate

[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate (PubChem CID 154361050) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
PubChem CID154361050
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
SMILESCc1cc(OCC(O)CNCCNC(=O)CCCO[N+](=O)[O-])c2c(C)c[nH]c2c1
InChIInChI=1S/C19H28N4O6/c1-13-8-16-19(14(2)10-22-16)17(9-13)28-12-15(24)11-20-5-6-21-18(25)4-3-7-29-23(26)27/h8-10,15,20,22,24H,3-7,11-12H2,1-2H3,(H,21,25)
InChIKeyKALLGRQYTCNWPS-UHFFFAOYSA-N
XLogP1.22
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
CID 19853071
[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 70380600
2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
CID 19853047
[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
CID 88621705
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
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
CID 88621676
(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
CID 19852953
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate
CID 19853034
[6-(3-methylbutylamino)-6-oxohexyl] nitrate
CID 134467256

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate (CID 154361050) is [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate is Cc1cc(OCC(O)CNCCNC(=O)CCCO[N+](=O)[O-])c2c(C)c[nH]c2c1.
What is the InChIKey of [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate?
The InChIKey is KALLGRQYTCNWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-13-8-16-19(14(2)10-22-16)17(9-13)28-12-15(24)11-20-5-6-21-18(25)4-3-7-29-23(26)27/h8-10,15,20,22,24H,3-7,11-12H2,1-2H3,(H,21,25).
What are the key properties of [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate?
[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate has a molecular weight of 408.46 g/mol, XLogP of 1.22, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate is sourced from PubChem (CID 154361050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).