[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate

C17H23N3O4 — CID 168852033

IUPAC[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate
SMILESCC(CCO[N+](=O)[O-])C(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C17H23N3O4/c1-13(9-11-24-20(22)23)17(21)19-12-14(8-10-18(2)3)15-6-4-5-7-16(15)19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyWOYCZPBCWMRIFW-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.62
Rot. Bonds8

About [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate

[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate (PubChem CID 168852033) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate
PubChem CID168852033
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate
SMILESCC(CCO[N+](=O)[O-])C(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C17H23N3O4/c1-13(9-11-24-20(22)23)17(21)19-12-14(8-10-18(2)3)15-6-4-5-7-16(15)19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyWOYCZPBCWMRIFW-UHFFFAOYSA-N
XLogP2.62
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1-oxopropan-2-yl] carbamate
CID 175590036
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171
2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate
CID 166467483
methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate
CID 166467362
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
CID 166138506
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]octadecan-1-one
CID 166138351
(1-methylazetidine-3-carbonyl)oxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467441
6-[[3-[2-(dimethylamino)ethyl]indole-1-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 166467624
3-[2-(dimethylamino)ethyl]-N-[4-(methylamino)cyclohexyl]indole-1-carboxamide
CID 166467769
2-amino-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-3-methylbutan-1-one
CID 166467388
butane;ethane;2-morpholin-4-ylethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467522

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate?
The IUPAC name of [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate (CID 168852033) is [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate?
The canonical SMILES for [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate is CC(CCO[N+](=O)[O-])C(=O)n1cc(CCN(C)C)c2ccccc21.
What is the InChIKey of [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate?
The InChIKey is WOYCZPBCWMRIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-13(9-11-24-20(22)23)17(21)19-12-14(8-10-18(2)3)15-6-4-5-7-16(15)19/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate?
[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate has a molecular weight of 333.39 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate is sourced from PubChem (CID 168852033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).