[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide

C15H21IN2O2 — CID 45049272

IUPAC[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide
SMILESCOC(=O)CCc1c([N+](C)(C)C)[nH]c2ccccc12.[I-]
InChIInChI=1S/C15H21N2O2.HI/c1-17(2,3)15-12(9-10-14(18)19-4)11-7-5-6-8-13(11)16-15;/h5-8,16H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyVOEMASRQBGVSCL-UHFFFAOYSA-M
MW388.25 g/mol
LogP-0.53
Rot. Bonds4

About [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide

[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide (PubChem CID 45049272) has the molecular formula C15H21IN2O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide
PubChem CID45049272
Molecular FormulaC15H21IN2O2
Molecular Weight388.25 g/mol
Exact Mass388.06
IUPAC Name[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide
SMILESCOC(=O)CCc1c([N+](C)(C)C)[nH]c2ccccc12.[I-]
InChIInChI=1S/C15H21N2O2.HI/c1-17(2,3)15-12(9-10-14(18)19-4)11-7-5-6-8-13(11)16-15;/h5-8,16H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyVOEMASRQBGVSCL-UHFFFAOYSA-M
XLogP-0.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
CID 101463365
methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
(3-carbamoyl-1H-indol-2-yl)-trimethylazanium
CID 174471865
ethyl 3-(2-nitro-1H-indol-3-yl)propanoate
CID 140973009
methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate
CID 57046316
methyl 2-[2-[(E)-oct-4-en-4-yl]-1H-indol-3-yl]acetate
CID 46868381
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 175775823
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide?
The IUPAC name of [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide (CID 45049272) is [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide?
The canonical SMILES for [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide is COC(=O)CCc1c([N+](C)(C)C)[nH]c2ccccc12.[I-].
What is the InChIKey of [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide?
The InChIKey is VOEMASRQBGVSCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2O2.HI/c1-17(2,3)15-12(9-10-14(18)19-4)11-7-5-6-8-13(11)16-15;/h5-8,16H,9-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide?
[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide has a molecular weight of 388.25 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 45049272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).