2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole

C20H18N2O2S — CID 134466894

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
SMILESC=C/C=C(\C=C)c1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C20H18N2O2S/c1-3-8-14(4-2)20-19(15-9-5-6-10-17(15)21-20)16(13-22(23)24)18-11-7-12-25-18/h3-12,16,21H,1-2,13H2/b14-8+
InChIKeyLMWCOZVQYOVIGO-RIYZIHGNSA-N
MW350.44 g/mol
LogP5.39
Rot. Bonds7

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole

2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole (PubChem CID 134466894) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
PubChem CID134466894
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
SMILESC=C/C=C(\C=C)c1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C20H18N2O2S/c1-3-8-14(4-2)20-19(15-9-5-6-10-17(15)21-20)16(13-22(23)24)18-11-7-12-25-18/h3-12,16,21H,1-2,13H2/b14-8+
InChIKeyLMWCOZVQYOVIGO-RIYZIHGNSA-N
XLogP5.39
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.39
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole (CID 134466894) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole is C=C/C=C(\C=C)c1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
The InChIKey is LMWCOZVQYOVIGO-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-3-8-14(4-2)20-19(15-9-5-6-10-17(15)21-20)16(13-22(23)24)18-11-7-12-25-18/h3-12,16,21H,1-2,13H2/b14-8+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole has a molecular weight of 350.44 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole is sourced from PubChem (CID 134466894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).