(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile

C43H32Br2F3N7 — CID 90204512

IUPAC(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile
SMILESCCN(CC)c1ccncc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.N#C/C(=C\c1cnccc1-c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H13BrF3N3.C20H19BrN4/c24-18-5-6-22-20(10-18)21(13-30-22)15(11-28)9-16-12-29-8-7-19(16)14-1-3-17(4-2-14)23(25,26)27;1-3-25(4-2)20-7-8-23-12-15(20)9-14(11-22)18-13-24-19-6-5-16(21)10-17(18)19/h1-10,12-13,30H;5-10,12-13,24H,3-4H2,1-2H3/b15-9+;14-9+
InChIKeyRPLZALIBJMMETQ-MWCKMKTHSA-N
MW863.58 g/mol
LogP12.31
Rot. Bonds8

About (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile

(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile (PubChem CID 90204512) has the molecular formula C43H32Br2F3N7 and a molecular weight of 863.58 g/mol. Its IUPAC name is (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile
PubChem CID90204512
Molecular FormulaC43H32Br2F3N7
Molecular Weight863.58 g/mol
Exact Mass861.10
IUPAC Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile
SMILESCCN(CC)c1ccncc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.N#C/C(=C\c1cnccc1-c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H13BrF3N3.C20H19BrN4/c24-18-5-6-22-20(10-18)21(13-30-22)15(11-28)9-16-12-29-8-7-19(16)14-1-3-17(4-2-14)23(25,26)27;1-3-25(4-2)20-7-8-23-12-15(20)9-14(11-22)18-13-24-19-6-5-16(21)10-17(18)19/h1-10,12-13,30H;5-10,12-13,24H,3-4H2,1-2H3/b15-9+;14-9+
InChIKeyRPLZALIBJMMETQ-MWCKMKTHSA-N
XLogP12.31
TPSA108.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.58
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile (CID 90204512) is (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile is CCN(CC)c1ccncc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.N#C/C(=C\c1cnccc1-c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile?
The InChIKey is RPLZALIBJMMETQ-MWCKMKTHSA-N. The full InChI is InChI=1S/C23H13BrF3N3.C20H19BrN4/c24-18-5-6-22-20(10-18)21(13-30-22)15(11-28)9-16-12-29-8-7-19(16)14-1-3-17(4-2-14)23(25,26)27;1-3-25(4-2)20-7-8-23-12-15(20)9-14(11-22)18-13-24-19-6-5-16(21)10-17(18)19/h1-10,12-13,30H;5-10,12-13,24H,3-4H2,1-2H3/b15-9+;14-9+.
What are the key properties of (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile?
(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile has a molecular weight of 863.58 g/mol, XLogP of 12.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 90204512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).