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

C20H16N2O3 — CID 5330549

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate
SMILESCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C20H16N2O3/c1-2-19(23)25-14-7-8-16-13(9-14)11-18(22-16)20(24)17-10-12-5-3-4-6-15(12)21-17/h3-11,21-22H,2H2,1H3
InChIKeyTXEUAFAZJLMKDQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.20
Rot. Bonds4

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

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate (PubChem CID 5330549) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate
PubChem CID5330549
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate
SMILESCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C20H16N2O3/c1-2-19(23)25-14-7-8-16-13(9-14)11-18(22-16)20(24)17-10-12-5-3-4-6-15(12)21-17/h3-11,21-22H,2H2,1H3
InChIKeyTXEUAFAZJLMKDQ-UHFFFAOYSA-N
XLogP4.20
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.20
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] propanoate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate (CID 5330549) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate is CCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate?
The InChIKey is TXEUAFAZJLMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-2-19(23)25-14-7-8-16-13(9-14)11-18(22-16)20(24)17-10-12-5-3-4-6-15(12)21-17/h3-11,21-22H,2H2,1H3.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] propanoate has a molecular weight of 332.36 g/mol, XLogP of 4.20, 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] propanoate is sourced from PubChem (CID 5330549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).