(Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one

C18H12ClF3N2O — CID 11958802

IUPAC(Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C\c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIInChI=1S/C18H12ClF3N2O/c1-11(25)6-7-12-10-24(16-5-3-2-4-14(12)16)17-15(19)8-13(9-23-17)18(20,21)22/h2-10H,1H3/b7-6-
InChIKeyDRUOJRHUAMTZLK-SREVYHEPSA-N
MW364.75 g/mol
LogP5.30
Rot. Bonds3

About (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one

(Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one (PubChem CID 11958802) has the molecular formula C18H12ClF3N2O and a molecular weight of 364.75 g/mol. Its IUPAC name is (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one
PubChem CID11958802
Molecular FormulaC18H12ClF3N2O
Molecular Weight364.75 g/mol
Exact Mass364.06
IUPAC Name(Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C\c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIInChI=1S/C18H12ClF3N2O/c1-11(25)6-7-12-10-24(16-5-3-2-4-14(12)16)17-15(19)8-13(9-23-17)18(20,21)22/h2-10H,1H3/b7-6-
InChIKeyDRUOJRHUAMTZLK-SREVYHEPSA-N
XLogP5.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.75
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one?
The IUPAC name of (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one (CID 11958802) is (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one?
The canonical SMILES for (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one is CC(=O)/C=C\c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12.
What is the InChIKey of (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one?
The InChIKey is DRUOJRHUAMTZLK-SREVYHEPSA-N. The full InChI is InChI=1S/C18H12ClF3N2O/c1-11(25)6-7-12-10-24(16-5-3-2-4-14(12)16)17-15(19)8-13(9-23-17)18(20,21)22/h2-10H,1H3/b7-6-.
What are the key properties of (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one?
(Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one has a molecular weight of 364.75 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]but-3-en-2-one is sourced from PubChem (CID 11958802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).