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

C20H11F2N3O — CID 118715226

IUPAC(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c[nH]c2cc(F)ccc12)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H11F2N3O/c21-13-1-3-15-12(9-24-18(15)6-13)5-11(8-23)20(26)17-10-25-19-7-14(22)2-4-16(17)19/h1-7,9-10,24-25H/b11-5+
InChIKeyNOSFYLKIACDAAX-VZUCSPMQSA-N
MW347.32 g/mol
LogP4.72
Rot. Bonds3

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

(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 118715226) has the molecular formula C20H11F2N3O and a molecular weight of 347.32 g/mol. Its IUPAC name is (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
PubChem CID118715226
Molecular FormulaC20H11F2N3O
Molecular Weight347.32 g/mol
Exact Mass347.09
IUPAC Name(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c[nH]c2cc(F)ccc12)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H11F2N3O/c21-13-1-3-15-12(9-24-18(15)6-13)5-11(8-23)20(26)17-10-25-19-7-14(22)2-4-16(17)19/h1-7,9-10,24-25H/b11-5+
InChIKeyNOSFYLKIACDAAX-VZUCSPMQSA-N
XLogP4.72
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 74273782
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115
(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 21159221
3-(6-fluoro-1H-indol-3-yl)prop-2-enamide
CID 169482966
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548
(6-fluoro-1H-indol-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 63187418
6-fluoro-1H-indole-3-carbohydrazide
CID 129321028
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 951959
(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 163897321
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 19772755

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile (CID 118715226) is (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile is N#C/C(=C\c1c[nH]c2cc(F)ccc12)C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is NOSFYLKIACDAAX-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H11F2N3O/c21-13-1-3-15-12(9-24-18(15)6-13)5-11(8-23)20(26)17-10-25-19-7-14(22)2-4-16(17)19/h1-7,9-10,24-25H/b11-5+.
What are the key properties of (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile?
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 347.32 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 118715226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).