dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium

C22H27N2O5+ — CID 176800442

IUPACdimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
SMILESCOc1cc(C(=O)Oc2cccc3[nH]cc(CC[NH+](C)C)c23)cc(OC)c1OC
InChIInChI=1S/C22H26N2O5/c1-24(2)10-9-14-13-23-16-7-6-8-17(20(14)16)29-22(25)15-11-18(26-3)21(28-5)19(12-15)27-4/h6-8,11-13,23H,9-10H2,1-5H3/p+1
InChIKeySGMQUMPYQBTJRF-UHFFFAOYSA-O
MW399.47 g/mol
LogP2.10
Rot. Bonds8

About dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium

dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium (PubChem CID 176800442) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
PubChem CID176800442
Molecular FormulaC22H27N2O5+
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Namedimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
SMILESCOc1cc(C(=O)Oc2cccc3[nH]cc(CC[NH+](C)C)c23)cc(OC)c1OC
InChIInChI=1S/C22H26N2O5/c1-24(2)10-9-14-13-23-16-7-6-8-17(20(14)16)29-22(25)15-11-18(26-3)21(28-5)19(12-15)27-4/h6-8,11-13,23H,9-10H2,1-5H3/p+1
InChIKeySGMQUMPYQBTJRF-UHFFFAOYSA-O
XLogP2.10
TPSA74.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
CID 169186126
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 169186156
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] 4-methoxybenzoate
CID 169040368
2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 176800426
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
CID 162488036
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
3-(2-ethylselanylethyl)-4-methoxy-1H-indole
CID 167475252

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
The IUPAC name of dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium (CID 176800442) is dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium is COc1cc(C(=O)Oc2cccc3[nH]cc(CC[NH+](C)C)c23)cc(OC)c1OC.
What is the InChIKey of dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
The InChIKey is SGMQUMPYQBTJRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O5/c1-24(2)10-9-14-13-23-16-7-6-8-17(20(14)16)29-22(25)15-11-18(26-3)21(28-5)19(12-15)27-4/h6-8,11-13,23H,9-10H2,1-5H3/p+1.
What are the key properties of dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium has a molecular weight of 399.47 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium is sourced from PubChem (CID 176800442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).