[4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate

C17H25N3O5 — CID 175920495

IUPAC[4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate
SMILES[2H]COc1ccc2c(c1)C(CCN(C)C)CN2C(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C17H25N3O5/c1-18(2)9-8-13-12-19(17(21)5-4-10-25-20(22)23)16-7-6-14(24-3)11-15(13)16/h6-7,11,13H,4-5,8-10,12H2,1-3H3/i3D
InChIKeyGJJHHWZAYDNKKV-WFVSFCRTSA-N
MW352.41 g/mol
LogP2.07
Rot. Bonds10

About [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate

[4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate (PubChem CID 175920495) has the molecular formula C17H25N3O5 and a molecular weight of 352.41 g/mol. Its IUPAC name is [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate
PubChem CID175920495
Molecular FormulaC17H25N3O5
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Name[4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate
SMILES[2H]COc1ccc2c(c1)C(CCN(C)C)CN2C(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C17H25N3O5/c1-18(2)9-8-13-12-19(17(21)5-4-10-25-20(22)23)16-7-6-14(24-3)11-15(13)16/h6-7,11,13H,4-5,8-10,12H2,1-3H3/i3D
InChIKeyGJJHHWZAYDNKKV-WFVSFCRTSA-N
XLogP2.07
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate?
The IUPAC name of [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate (CID 175920495) is [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate is [2H]COc1ccc2c(c1)C(CCN(C)C)CN2C(=O)CCCO[N+](=O)[O-].
What is the InChIKey of [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate?
The InChIKey is GJJHHWZAYDNKKV-WFVSFCRTSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-18(2)9-8-13-12-19(17(21)5-4-10-25-20(22)23)16-7-6-14(24-3)11-15(13)16/h6-7,11,13H,4-5,8-10,12H2,1-3H3/i3D.
What are the key properties of [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate?
[4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate has a molecular weight of 352.41 g/mol, XLogP of 2.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(deuteriomethoxy)-3-[2-(dimethylamino)ethyl]-2,3-dihydroindol-1-yl]-4-oxobutyl] nitrate is sourced from PubChem (CID 175920495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).