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

C27H17N3O3 — CID 5330562

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate
SMILESO=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc2ccccc2n1
InChIInChI=1S/C27H17N3O3/c31-26(24-14-17-6-2-4-8-21(17)29-24)25-15-18-13-19(10-12-22(18)30-25)33-27(32)23-11-9-16-5-1-3-7-20(16)28-23/h1-15,29-30H
InChIKeyQGYRKVYFLNADDX-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.65
Rot. Bonds4

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

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate (PubChem CID 5330562) has the molecular formula C27H17N3O3 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate
PubChem CID5330562
Molecular FormulaC27H17N3O3
Molecular Weight431.45 g/mol
Exact Mass431.13
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate
SMILESO=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc2ccccc2n1
InChIInChI=1S/C27H17N3O3/c31-26(24-14-17-6-2-4-8-21(17)29-24)25-15-18-13-19(10-12-22(18)30-25)33-27(32)23-11-9-16-5-1-3-7-20(16)28-23/h1-15,29-30H
InChIKeyQGYRKVYFLNADDX-UHFFFAOYSA-N
XLogP5.65
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.65
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] quinoline-2-carboxylate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate (CID 5330562) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate is O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc2ccccc2n1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate?
The InChIKey is QGYRKVYFLNADDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O3/c31-26(24-14-17-6-2-4-8-21(17)29-24)25-15-18-13-19(10-12-22(18)30-25)33-27(32)23-11-9-16-5-1-3-7-20(16)28-23/h1-15,29-30H.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] quinoline-2-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 5.65, 4 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] quinoline-2-carboxylate is sourced from PubChem (CID 5330562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).