(7-acetyl-1H-indol-3-yl)methyl-trimethylazanium

C14H19N2O+ — CID 58533631

IUPAC(7-acetyl-1H-indol-3-yl)methyl-trimethylazanium
SMILESCC(=O)c1cccc2c(C[N+](C)(C)C)c[nH]c12
InChIInChI=1S/C14H18N2O/c1-10(17)12-6-5-7-13-11(8-15-14(12)13)9-16(2,3)4/h5-8H,9H2,1-4H3/p+1
InChIKeyCDHKUIAKURBDOD-UHFFFAOYSA-O
MW231.32 g/mol
LogP2.58
Rot. Bonds3

About (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium

(7-acetyl-1H-indol-3-yl)methyl-trimethylazanium (PubChem CID 58533631) has the molecular formula C14H19N2O+ and a molecular weight of 231.32 g/mol. Its IUPAC name is (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium.

Molecular Properties

Compound Name(7-acetyl-1H-indol-3-yl)methyl-trimethylazanium
PubChem CID58533631
Molecular FormulaC14H19N2O+
Molecular Weight231.32 g/mol
Exact Mass231.15
IUPAC Name(7-acetyl-1H-indol-3-yl)methyl-trimethylazanium
SMILESCC(=O)c1cccc2c(C[N+](C)(C)C)c[nH]c12
InChIInChI=1S/C14H18N2O/c1-10(17)12-6-5-7-13-11(8-15-14(12)13)9-16(2,3)4/h5-8H,9H2,1-4H3/p+1
InChIKeyCDHKUIAKURBDOD-UHFFFAOYSA-O
XLogP2.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide
CID 86624137
3-[(dimethylamino)methyl]-1H-indole-7-carboxylic acid
CID 593496
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium
CID 11783636
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
4-(7-methyl-1H-indol-3-yl)butan-2-one
CID 28806455
methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412
1-(7-hydroxy-1H-indol-3-yl)propan-2-ylcarbamic acid
CID 22014780
(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid
CID 76847737

Frequently Asked Questions

What is the IUPAC name of (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium?
The IUPAC name of (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium (CID 58533631) is (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium.
What is the SMILES notation for (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium?
The canonical SMILES for (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium is CC(=O)c1cccc2c(C[N+](C)(C)C)c[nH]c12.
What is the InChIKey of (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium?
The InChIKey is CDHKUIAKURBDOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2O/c1-10(17)12-6-5-7-13-11(8-15-14(12)13)9-16(2,3)4/h5-8H,9H2,1-4H3/p+1.
What are the key properties of (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium?
(7-acetyl-1H-indol-3-yl)methyl-trimethylazanium has a molecular weight of 231.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyl-1H-indol-3-yl)methyl-trimethylazanium is sourced from PubChem (CID 58533631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).