(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium

C18H17N2O3+ — CID 123958780

IUPAC(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium
SMILESCC[N+](=O)c1ccc2c(C(=O)O)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H16N2O3/c1-2-20(23)14-8-9-15-16(18(21)22)12-19(17(15)10-14)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/p+1
InChIKeyZBUGARJQIFKFPW-UHFFFAOYSA-O
MW309.35 g/mol
LogP3.82
Rot. Bonds5

About (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium

(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium (PubChem CID 123958780) has the molecular formula C18H17N2O3+ and a molecular weight of 309.35 g/mol. Its IUPAC name is (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium.

Molecular Properties

Compound Name(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium
PubChem CID123958780
Molecular FormulaC18H17N2O3+
Molecular Weight309.35 g/mol
Exact Mass309.12
IUPAC Name(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium
SMILESCC[N+](=O)c1ccc2c(C(=O)O)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H16N2O3/c1-2-20(23)14-8-9-15-16(18(21)22)12-19(17(15)10-14)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/p+1
InChIKeyZBUGARJQIFKFPW-UHFFFAOYSA-O
XLogP3.82
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole
CID 161203408
1-benzyl-6-cyano-4-oxopyridine-3-carboxylic acid
CID 70608832
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
6-[2-(methylaminooxy)-2-oxoethoxy]-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438420
7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid
CID 18448975
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
CID 2764352

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium?
The IUPAC name of (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium (CID 123958780) is (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium.
What is the SMILES notation for (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium?
The canonical SMILES for (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium is CC[N+](=O)c1ccc2c(C(=O)O)cn(Cc3ccccc3)c2c1.
What is the InChIKey of (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium?
The InChIKey is ZBUGARJQIFKFPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O3/c1-2-20(23)14-8-9-15-16(18(21)22)12-19(17(15)10-14)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/p+1.
What are the key properties of (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium?
(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium has a molecular weight of 309.35 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium is sourced from PubChem (CID 123958780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).