(3-carbamoyl-1H-indol-2-yl)-trimethylazanium

C12H16N3O+ — CID 174471865

IUPAC(3-carbamoyl-1H-indol-2-yl)-trimethylazanium
SMILESC[N+](C)(C)c1[nH]c2ccccc2c1C(N)=O
InChIInChI=1S/C12H15N3O/c1-15(2,3)12-10(11(13)16)8-6-4-5-7-9(8)14-12/h4-7H,1-3H3,(H2-,13,14,16)/p+1
InChIKeyZHDUUEOOBMDULW-UHFFFAOYSA-O
MW218.28 g/mol
LogP1.46
Rot. Bonds2

About (3-carbamoyl-1H-indol-2-yl)-trimethylazanium

(3-carbamoyl-1H-indol-2-yl)-trimethylazanium (PubChem CID 174471865) has the molecular formula C12H16N3O+ and a molecular weight of 218.28 g/mol. Its IUPAC name is (3-carbamoyl-1H-indol-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(3-carbamoyl-1H-indol-2-yl)-trimethylazanium
PubChem CID174471865
Molecular FormulaC12H16N3O+
Molecular Weight218.28 g/mol
Exact Mass218.13
IUPAC Name(3-carbamoyl-1H-indol-2-yl)-trimethylazanium
SMILESC[N+](C)(C)c1[nH]c2ccccc2c1C(N)=O
InChIInChI=1S/C12H15N3O/c1-15(2,3)12-10(11(13)16)8-6-4-5-7-9(8)14-12/h4-7H,1-3H3,(H2-,13,14,16)/p+1
InChIKeyZHDUUEOOBMDULW-UHFFFAOYSA-O
XLogP1.46
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide
CID 45049272
CID 170645728
CID 170645728
9H-carbazole;carbonic acid
CID 67577328
3-(1-aminoethyl)-1H-indole-2-carboxamide
CID 163850890
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
9H-carbazole;prop-2-enamide
CID 174545742
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
N',2-dimethyl-1H-indole-3-carboximidamide
CID 136995829
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-1H-indol-2-yl)-trimethylazanium?
The IUPAC name of (3-carbamoyl-1H-indol-2-yl)-trimethylazanium (CID 174471865) is (3-carbamoyl-1H-indol-2-yl)-trimethylazanium.
What is the SMILES notation for (3-carbamoyl-1H-indol-2-yl)-trimethylazanium?
The canonical SMILES for (3-carbamoyl-1H-indol-2-yl)-trimethylazanium is C[N+](C)(C)c1[nH]c2ccccc2c1C(N)=O.
What is the InChIKey of (3-carbamoyl-1H-indol-2-yl)-trimethylazanium?
The InChIKey is ZHDUUEOOBMDULW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O/c1-15(2,3)12-10(11(13)16)8-6-4-5-7-9(8)14-12/h4-7H,1-3H3,(H2-,13,14,16)/p+1.
What are the key properties of (3-carbamoyl-1H-indol-2-yl)-trimethylazanium?
(3-carbamoyl-1H-indol-2-yl)-trimethylazanium has a molecular weight of 218.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-1H-indol-2-yl)-trimethylazanium is sourced from PubChem (CID 174471865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).