6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole

C21H18N2O2S — CID 71819307

IUPAC6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole
SMILESCc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3
InChIKeyRJSPNRDBWHHFMH-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.61
Rot. Bonds5

About 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole

6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole (PubChem CID 71819307) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole.

Molecular Properties

Compound Name6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole
PubChem CID71819307
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole
SMILESCc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3
InChIKeyRJSPNRDBWHHFMH-UHFFFAOYSA-N
XLogP5.61
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole?
The IUPAC name of 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole (CID 71819307) is 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole.
What is the SMILES notation for 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole?
The canonical SMILES for 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole is Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole?
The InChIKey is RJSPNRDBWHHFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3.
What are the key properties of 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole?
6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole has a molecular weight of 362.45 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole is sourced from PubChem (CID 71819307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).