[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

C26H44N3O+ — CID 101453989

IUPAC[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C
InChIInChI=1S/C26H43N3O/c1-5-6-7-8-9-10-11-12-13-16-19-27-26(30)25(29(2,3)4)20-22-21-28-24-18-15-14-17-23(22)24/h14-15,17-18,21,25,28H,5-13,16,19-20H2,1-4H3/p+1
InChIKeyMGEWYTPIDXKKMQ-UHFFFAOYSA-O
MW414.66 g/mol
LogP5.82
Rot. Bonds15

About [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (PubChem CID 101453989) has the molecular formula C26H44N3O+ and a molecular weight of 414.66 g/mol. Its IUPAC name is [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
PubChem CID101453989
Molecular FormulaC26H44N3O+
Molecular Weight414.66 g/mol
Exact Mass414.35
IUPAC Name[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C
InChIInChI=1S/C26H43N3O/c1-5-6-7-8-9-10-11-12-13-16-19-27-26(30)25(29(2,3)4)20-22-21-28-24-18-15-14-17-23(22)24/h14-15,17-18,21,25,28H,5-13,16,19-20H2,1-4H3/p+1
InChIKeyMGEWYTPIDXKKMQ-UHFFFAOYSA-O
XLogP5.82
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 25198995
[1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 102394130
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
2-amino-N-(5-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 107317776
2-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide
CID 90754390
[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 11812385
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 25198835

Frequently Asked Questions

What is the IUPAC name of [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The IUPAC name of [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (CID 101453989) is [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.
What is the SMILES notation for [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The canonical SMILES for [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is CCCCCCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C.
What is the InChIKey of [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The InChIKey is MGEWYTPIDXKKMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H43N3O/c1-5-6-7-8-9-10-11-12-13-16-19-27-26(30)25(29(2,3)4)20-22-21-28-24-18-15-14-17-23(22)24/h14-15,17-18,21,25,28H,5-13,16,19-20H2,1-4H3/p+1.
What are the key properties of [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium has a molecular weight of 414.66 g/mol, XLogP of 5.82, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is sourced from PubChem (CID 101453989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).