2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium

C17H24N3O2+ — CID 169186156

IUPAC2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCc1c[nH]c2cccc(OC(=O)[C@@H](N)C3CC3)c12
InChIInChI=1S/C17H23N3O2/c1-20(2)9-8-12-10-19-13-4-3-5-14(15(12)13)22-17(21)16(18)11-6-7-11/h3-5,10-11,16,19H,6-9,18H2,1-2H3/p+1/t16-/m0/s1
InChIKeyHZECNLUVXDOHNM-INIZCTEOSA-O
MW302.40 g/mol
LogP0.50
Rot. Bonds6

About 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium

2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium (PubChem CID 169186156) has the molecular formula C17H24N3O2+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
PubChem CID169186156
Molecular FormulaC17H24N3O2+
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCc1c[nH]c2cccc(OC(=O)[C@@H](N)C3CC3)c12
InChIInChI=1S/C17H23N3O2/c1-20(2)9-8-12-10-19-13-4-3-5-14(15(12)13)22-17(21)16(18)11-6-7-11/h3-5,10-11,16,19H,6-9,18H2,1-2H3/p+1/t16-/m0/s1
InChIKeyHZECNLUVXDOHNM-INIZCTEOSA-O
XLogP0.50
TPSA72.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800447
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 176800426
2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate
CID 166128427
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3,3,4,5,6,6-heptamethylheptanoate
CID 176917034
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 176651471
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium (CID 169186156) is 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium is C[NH+](C)CCc1c[nH]c2cccc(OC(=O)[C@@H](N)C3CC3)c12.
What is the InChIKey of 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium?
The InChIKey is HZECNLUVXDOHNM-INIZCTEOSA-O. The full InChI is InChI=1S/C17H23N3O2/c1-20(2)9-8-12-10-19-13-4-3-5-14(15(12)13)22-17(21)16(18)11-6-7-11/h3-5,10-11,16,19H,6-9,18H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium?
2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium has a molecular weight of 302.40 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium is sourced from PubChem (CID 169186156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).