[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate

C18H13N3O2 — CID 90769301

IUPAC[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C(C#N)=Cc3cccnc3)c2c1
InChIInChI=1S/C18H13N3O2/c1-12(22)23-15-4-5-18-16(8-15)17(11-21-18)14(9-19)7-13-3-2-6-20-10-13/h2-8,10-11,21H,1H3
InChIKeyQAVLHGIDSHJYAF-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.55
Rot. Bonds3

About [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate

[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate (PubChem CID 90769301) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate
PubChem CID90769301
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C(C#N)=Cc3cccnc3)c2c1
InChIInChI=1S/C18H13N3O2/c1-12(22)23-15-4-5-18-16(8-15)17(11-21-18)14(9-19)7-13-3-2-6-20-10-13/h2-8,10-11,21H,1H3
InChIKeyQAVLHGIDSHJYAF-UHFFFAOYSA-N
XLogP3.55
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate?
The IUPAC name of [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate (CID 90769301) is [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate.
What is the SMILES notation for [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate?
The canonical SMILES for [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate is CC(=O)Oc1ccc2[nH]cc(C(C#N)=Cc3cccnc3)c2c1.
What is the InChIKey of [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate?
The InChIKey is QAVLHGIDSHJYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12(22)23-15-4-5-18-16(8-15)17(11-21-18)14(9-19)7-13-3-2-6-20-10-13/h2-8,10-11,21H,1H3.
What are the key properties of [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate?
[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate has a molecular weight of 303.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate is sourced from PubChem (CID 90769301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).