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

C21H18N2O3 — CID 5330548

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate
SMILESCCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C21H18N2O3/c1-2-5-20(24)26-15-8-9-17-14(10-15)12-19(23-17)21(25)18-11-13-6-3-4-7-16(13)22-18/h3-4,6-12,22-23H,2,5H2,1H3
InChIKeyCZDUJGOCEPWCNA-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.59
Rot. Bonds5

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

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate (PubChem CID 5330548) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate
PubChem CID5330548
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate
SMILESCCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C21H18N2O3/c1-2-5-20(24)26-15-8-9-17-14(10-15)12-19(23-17)21(25)18-11-13-6-3-4-7-16(13)22-18/h3-4,6-12,22-23H,2,5H2,1H3
InChIKeyCZDUJGOCEPWCNA-UHFFFAOYSA-N
XLogP4.59
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.59
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] butanoate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate (CID 5330548) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate is CCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate?
The InChIKey is CZDUJGOCEPWCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-5-20(24)26-15-8-9-17-14(10-15)12-19(23-17)21(25)18-11-13-6-3-4-7-16(13)22-18/h3-4,6-12,22-23H,2,5H2,1H3.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] butanoate has a molecular weight of 346.39 g/mol, XLogP of 4.59, 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] butanoate is sourced from PubChem (CID 5330548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).