(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

C21H14FN3O2 — CID 118715227

IUPAC(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2[nH]cc(/C=C(\C#N)C(=O)c3c[nH]c4cc(F)ccc34)c2c1
InChIInChI=1S/C21H14FN3O2/c1-27-15-3-5-19-17(8-15)13(10-24-19)6-12(9-23)21(26)18-11-25-20-7-14(22)2-4-16(18)20/h2-8,10-11,24-25H,1H3/b12-6+
InChIKeyOXEOMQRJJOZOLY-WUXMJOGZSA-N
MW359.36 g/mol
LogP4.59
Rot. Bonds4

About (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 118715227) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
PubChem CID118715227
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2[nH]cc(/C=C(\C#N)C(=O)c3c[nH]c4cc(F)ccc34)c2c1
InChIInChI=1S/C21H14FN3O2/c1-27-15-3-5-19-17(8-15)13(10-24-19)6-12(9-23)21(26)18-11-25-20-7-14(22)2-4-16(18)20/h2-8,10-11,24-25H,1H3/b12-6+
InChIKeyOXEOMQRJJOZOLY-WUXMJOGZSA-N
XLogP4.59
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (CID 118715227) is (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is COc1ccc2[nH]cc(/C=C(\C#N)C(=O)c3c[nH]c4cc(F)ccc34)c2c1.
What is the InChIKey of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is OXEOMQRJJOZOLY-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H14FN3O2/c1-27-15-3-5-19-17(8-15)13(10-24-19)6-12(9-23)21(26)18-11-25-20-7-14(22)2-4-16(18)20/h2-8,10-11,24-25H,1H3/b12-6+.
What are the key properties of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 359.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 118715227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).