[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate

C26H18N2O3 — CID 78386718

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C26H18N2O3/c29-25(13-10-17-6-2-1-3-7-17)31-20-11-12-22-19(14-20)16-24(28-22)26(30)23-15-18-8-4-5-9-21(18)27-23/h1-16,27-28H
InChIKeyWJDSWADDRNVNAI-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.50
Rot. Bonds5

About [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate (PubChem CID 78386718) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate
PubChem CID78386718
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C26H18N2O3/c29-25(13-10-17-6-2-1-3-7-17)31-20-11-12-22-19(14-20)16-24(28-22)26(30)23-15-18-8-4-5-9-21(18)27-23/h1-16,27-28H
InChIKeyWJDSWADDRNVNAI-UHFFFAOYSA-N
XLogP5.50
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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] 3-phenylprop-2-enoate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate (CID 78386718) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate?
The InChIKey is WJDSWADDRNVNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c29-25(13-10-17-6-2-1-3-7-17)31-20-11-12-22-19(14-20)16-24(28-22)26(30)23-15-18-8-4-5-9-21(18)27-23/h1-16,27-28H.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 5.50, 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] 3-phenylprop-2-enoate is sourced from PubChem (CID 78386718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).