[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate

C23H16N2O3S — CID 5330550

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C23H16N2O3S/c26-22(13-17-5-3-9-29-17)28-16-7-8-19-15(10-16)12-21(25-19)23(27)20-11-14-4-1-2-6-18(14)24-20/h1-12,24-25H,13H2
InChIKeyXTOWMFGOCVBOQW-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.09
Rot. Bonds5

About [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate (PubChem CID 5330550) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate
PubChem CID5330550
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C23H16N2O3S/c26-22(13-17-5-3-9-29-17)28-16-7-8-19-15(10-16)12-21(25-19)23(27)20-11-14-4-1-2-6-18(14)24-20/h1-12,24-25H,13H2
InChIKeyXTOWMFGOCVBOQW-UHFFFAOYSA-N
XLogP5.09
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate (CID 5330550) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate is O=C(Cc1cccs1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate?
The InChIKey is XTOWMFGOCVBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c26-22(13-17-5-3-9-29-17)28-16-7-8-19-15(10-16)12-21(25-19)23(27)20-11-14-4-1-2-6-18(14)24-20/h1-12,24-25H,13H2.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate has a molecular weight of 400.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 5330550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).