[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate

C18H26N4O7 — CID 70380600

IUPAC[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
SMILESO=C(CCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2[nH]c(CO)cc12
InChIInChI=1S/C18H26N4O7/c23-11-13-9-15-16(21-13)3-1-4-17(15)28-12-14(24)10-19-6-7-20-18(25)5-2-8-29-22(26)27/h1,3-4,9,14,19,21,23-24H,2,5-8,10-12H2,(H,20,25)
InChIKeyKKJJJCBPAXTQOG-UHFFFAOYSA-N
MW410.43 g/mol
LogP0.09
Rot. Bonds14

About [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate

[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate (PubChem CID 70380600) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
PubChem CID70380600
Molecular FormulaC18H26N4O7
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Name[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
SMILESO=C(CCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2[nH]c(CO)cc12
InChIInChI=1S/C18H26N4O7/c23-11-13-9-15-16(21-13)3-1-4-17(15)28-12-14(24)10-19-6-7-20-18(25)5-2-8-29-22(26)27/h1,3-4,9,14,19,21,23-24H,2,5-8,10-12H2,(H,20,25)
InChIKeyKKJJJCBPAXTQOG-UHFFFAOYSA-N
XLogP0.09
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.09
H-Bond Donors ≤ 55
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'}

Analyze [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 154361050
[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
CID 19853071
(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
CID 19852953
1-(3-methoxypropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3763936
2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate
CID 19853034
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
CID 19853047
2-[1-[1-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
CID 88635826
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
CID 88621705
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate (CID 70380600) is [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate is O=C(CCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2[nH]c(CO)cc12.
What is the InChIKey of [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate?
The InChIKey is KKJJJCBPAXTQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7/c23-11-13-9-15-16(21-13)3-1-4-17(15)28-12-14(24)10-19-6-7-20-18(25)5-2-8-29-22(26)27/h1,3-4,9,14,19,21,23-24H,2,5-8,10-12H2,(H,20,25).
What are the key properties of [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate?
[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate has a molecular weight of 410.43 g/mol, XLogP of 0.09, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate is sourced from PubChem (CID 70380600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).