(1-benzylindol-6-yl) prop-2-enoate

C18H15NO2 — CID 67761564

IUPAC(1-benzylindol-6-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H15NO2/c1-2-18(20)21-16-9-8-15-10-11-19(17(15)12-16)13-14-6-4-3-5-7-14/h2-12H,1,13H2
InChIKeyXEZYPFNLHJJOTJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.78
Rot. Bonds4

About (1-benzylindol-6-yl) prop-2-enoate

(1-benzylindol-6-yl) prop-2-enoate (PubChem CID 67761564) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1-benzylindol-6-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-benzylindol-6-yl) prop-2-enoate
PubChem CID67761564
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(1-benzylindol-6-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H15NO2/c1-2-18(20)21-16-9-8-15-10-11-19(17(15)12-16)13-14-6-4-3-5-7-14/h2-12H,1,13H2
InChIKeyXEZYPFNLHJJOTJ-UHFFFAOYSA-N
XLogP3.78
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzylindol-6-yl) prop-2-enoate?
The IUPAC name of (1-benzylindol-6-yl) prop-2-enoate (CID 67761564) is (1-benzylindol-6-yl) prop-2-enoate.
What is the SMILES notation for (1-benzylindol-6-yl) prop-2-enoate?
The canonical SMILES for (1-benzylindol-6-yl) prop-2-enoate is C=CC(=O)Oc1ccc2ccn(Cc3ccccc3)c2c1.
What is the InChIKey of (1-benzylindol-6-yl) prop-2-enoate?
The InChIKey is XEZYPFNLHJJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-2-18(20)21-16-9-8-15-10-11-19(17(15)12-16)13-14-6-4-3-5-7-14/h2-12H,1,13H2.
What are the key properties of (1-benzylindol-6-yl) prop-2-enoate?
(1-benzylindol-6-yl) prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylindol-6-yl) prop-2-enoate is sourced from PubChem (CID 67761564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).