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

C24H16N2O3 — CID 5330555

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate
SMILESO=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccccc1
InChIInChI=1S/C24H16N2O3/c27-23(21-13-16-8-4-5-9-19(16)25-21)22-14-17-12-18(10-11-20(17)26-22)29-24(28)15-6-2-1-3-7-15/h1-14,25-26H
InChIKeyBNXUMOAHWCFUSX-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.10
Rot. Bonds4

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

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate (PubChem CID 5330555) has the molecular formula C24H16N2O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate
PubChem CID5330555
Molecular FormulaC24H16N2O3
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate
SMILESO=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccccc1
InChIInChI=1S/C24H16N2O3/c27-23(21-13-16-8-4-5-9-19(16)25-21)22-14-17-12-18(10-11-20(17)26-22)29-24(28)15-6-2-1-3-7-15/h1-14,25-26H
InChIKeyBNXUMOAHWCFUSX-UHFFFAOYSA-N
XLogP5.10
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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] benzoate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate (CID 5330555) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate is O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccccc1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate?
The InChIKey is BNXUMOAHWCFUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3/c27-23(21-13-16-8-4-5-9-19(16)25-21)22-14-17-12-18(10-11-20(17)26-22)29-24(28)15-6-2-1-3-7-15/h1-14,25-26H.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate has a molecular weight of 380.40 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] benzoate is sourced from PubChem (CID 5330555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).