N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide

C18H17N3O3 — CID 4162222

IUPACN-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCn2ccc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c1-13-6-7-15(12-17(13)21(23)24)18(22)19-9-11-20-10-8-14-4-2-3-5-16(14)20/h2-8,10,12H,9,11H2,1H3,(H,19,22)
InChIKeyRKNGXUIBTMGICV-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.29
Rot. Bonds5

About N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide

N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide (PubChem CID 4162222) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide
PubChem CID4162222
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCn2ccc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c1-13-6-7-15(12-17(13)21(23)24)18(22)19-9-11-20-10-8-14-4-2-3-5-16(14)20/h2-8,10,12H,9,11H2,1H3,(H,19,22)
InChIKeyRKNGXUIBTMGICV-UHFFFAOYSA-N
XLogP3.29
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide (CID 4162222) is N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCn2ccc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide?
The InChIKey is RKNGXUIBTMGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-13-6-7-15(12-17(13)21(23)24)18(22)19-9-11-20-10-8-14-4-2-3-5-16(14)20/h2-8,10,12H,9,11H2,1H3,(H,19,22).
What are the key properties of N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide?
N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 323.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-indol-1-ylethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4162222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).