[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate

C30H20N2O3 — CID 5330552

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate
SMILESO=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H20N2O3/c33-29(27-17-22-8-4-5-9-25(22)31-27)28-18-23-16-24(14-15-26(23)32-28)35-30(34)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-18,31-32H
InChIKeyVASWDTUNMOTAEW-UHFFFAOYSA-N
MW456.50 g/mol
LogP6.77
Rot. Bonds5

About [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate (PubChem CID 5330552) has the molecular formula C30H20N2O3 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate
PubChem CID5330552
Molecular FormulaC30H20N2O3
Molecular Weight456.50 g/mol
Exact Mass456.15
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate
SMILESO=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H20N2O3/c33-29(27-17-22-8-4-5-9-25(22)31-27)28-18-23-16-24(14-15-26(23)32-28)35-30(34)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-18,31-32H
InChIKeyVASWDTUNMOTAEW-UHFFFAOYSA-N
XLogP6.77
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.77
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] 4-phenylbenzoate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate (CID 5330552) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate is O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate?
The InChIKey is VASWDTUNMOTAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O3/c33-29(27-17-22-8-4-5-9-25(22)31-27)28-18-23-16-24(14-15-26(23)32-28)35-30(34)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-18,31-32H.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 4-phenylbenzoate has a molecular weight of 456.50 g/mol, XLogP of 6.77, 5 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] 4-phenylbenzoate is sourced from PubChem (CID 5330552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).