[4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium

C21H23N2O3+ — CID 18345281

IUPAC[4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium
SMILESCC(=O)c1ccc2[nH]c(COC(=O)c3ccc([N+](C)(C)C)cc3)cc2c1
InChIInChI=1S/C21H22N2O3/c1-14(24)16-7-10-20-17(11-16)12-18(22-20)13-26-21(25)15-5-8-19(9-6-15)23(2,3)4/h5-12H,13H2,1-4H3/p+1
InChIKeyBRERUVXHUQQMEZ-UHFFFAOYSA-O
MW351.43 g/mol
LogP3.92
Rot. Bonds5

About [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium

[4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium (PubChem CID 18345281) has the molecular formula C21H23N2O3+ and a molecular weight of 351.43 g/mol. Its IUPAC name is [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium
PubChem CID18345281
Molecular FormulaC21H23N2O3+
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name[4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium
SMILESCC(=O)c1ccc2[nH]c(COC(=O)c3ccc([N+](C)(C)C)cc3)cc2c1
InChIInChI=1S/C21H22N2O3/c1-14(24)16-7-10-20-17(11-16)12-18(22-20)13-26-21(25)15-5-8-19(9-6-15)23(2,3)4/h5-12H,13H2,1-4H3/p+1
InChIKeyBRERUVXHUQQMEZ-UHFFFAOYSA-O
XLogP3.92
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium (CID 18345281) is [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium is CC(=O)c1ccc2[nH]c(COC(=O)c3ccc([N+](C)(C)C)cc3)cc2c1.
What is the InChIKey of [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium?
The InChIKey is BRERUVXHUQQMEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O3/c1-14(24)16-7-10-20-17(11-16)12-18(22-20)13-26-21(25)15-5-8-19(9-6-15)23(2,3)4/h5-12H,13H2,1-4H3/p+1.
What are the key properties of [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium?
[4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium has a molecular weight of 351.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium is sourced from PubChem (CID 18345281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).