1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one

C28H46N2O — CID 166138506

IUPAC1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C28H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)30-24-25(22-23-29(2)3)26-19-17-18-20-27(26)30/h17-20,24H,4-16,21-23H2,1-3H3
InChIKeyBSGYGJYTJQNRAW-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.87
Rot. Bonds17

About 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one

1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one (PubChem CID 166138506) has the molecular formula C28H46N2O and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
PubChem CID166138506
Molecular FormulaC28H46N2O
Molecular Weight426.69 g/mol
Exact Mass426.36
IUPAC Name1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C28H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)30-24-25(22-23-29(2)3)26-19-17-18-20-27(26)30/h17-20,24H,4-16,21-23H2,1-3H3
InChIKeyBSGYGJYTJQNRAW-UHFFFAOYSA-N
XLogP7.87
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(dimethylamino)ethyl]indol-1-yl]octadecan-1-one
CID 166138351
2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate
CID 166467362
6-[[3-[2-(dimethylamino)ethyl]indole-1-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 166467624
(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
CID 166138368
N,N-dimethyl-3-(1-octylindol-3-yl)propan-1-amine
CID 70686044
3-[2-(dimethylamino)ethyl]-N-[4-(methylamino)cyclohexyl]indole-1-carboxamide
CID 166467769
1-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]decan-1-one
CID 166643504
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171
[1-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1-oxopropan-2-yl] carbamate
CID 175590036
propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate
CID 166467483
2-(1-ethylindol-3-yl)-N,N-dimethylethanamine;formic acid
CID 166467492

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one?
The IUPAC name of 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one (CID 166138506) is 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)n1cc(CCN(C)C)c2ccccc21.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one?
The InChIKey is BSGYGJYTJQNRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)30-24-25(22-23-29(2)3)26-19-17-18-20-27(26)30/h17-20,24H,4-16,21-23H2,1-3H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one?
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one has a molecular weight of 426.69 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one is sourced from PubChem (CID 166138506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).