[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate

C26H20N2O4 — CID 5330556

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)c1
InChIInChI=1S/C26H20N2O4/c1-31-19-7-4-5-16(11-19)12-25(29)32-20-9-10-22-18(13-20)15-24(28-22)26(30)23-14-17-6-2-3-8-21(17)27-23/h2-11,13-15,27-28H,12H2,1H3
InChIKeyXFHINVYFUFBZPF-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.04
Rot. Bonds6

About [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate (PubChem CID 5330556) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate
PubChem CID5330556
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)c1
InChIInChI=1S/C26H20N2O4/c1-31-19-7-4-5-16(11-19)12-25(29)32-20-9-10-22-18(13-20)15-24(28-22)26(30)23-14-17-6-2-3-8-21(17)27-23/h2-11,13-15,27-28H,12H2,1H3
InChIKeyXFHINVYFUFBZPF-UHFFFAOYSA-N
XLogP5.04
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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] 2-(3-methoxyphenyl)acetate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate (CID 5330556) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate is COc1cccc(CC(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)c1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate?
The InChIKey is XFHINVYFUFBZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-31-19-7-4-5-16(11-19)12-25(29)32-20-9-10-22-18(13-20)15-24(28-22)26(30)23-14-17-6-2-3-8-21(17)27-23/h2-11,13-15,27-28H,12H2,1H3.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate has a molecular weight of 424.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(3-methoxyphenyl)acetate is sourced from PubChem (CID 5330556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).