(E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one

C30H21FN2O — CID 135612697

IUPAC(E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)c1ccccc1/N=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C30H21FN2O/c31-26-15-7-4-10-21(26)18-19-29(34)24-14-6-8-16-27(24)32-20-25-23-13-5-9-17-28(23)33-30(25)22-11-2-1-3-12-22/h1-20,33H/b19-18+,32-20+
InChIKeyXMBPQCQAKLFEJE-MGPMGSHHSA-N
MW444.51 g/mol
LogP7.62
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one (PubChem CID 135612697) has the molecular formula C30H21FN2O and a molecular weight of 444.51 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one
PubChem CID135612697
Molecular FormulaC30H21FN2O
Molecular Weight444.51 g/mol
Exact Mass444.16
IUPAC Name(E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)c1ccccc1/N=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C30H21FN2O/c31-26-15-7-4-10-21(26)18-19-29(34)24-14-6-8-16-27(24)32-20-25-23-13-5-9-17-28(23)33-30(25)22-11-2-1-3-12-22/h1-20,33H/b19-18+,32-20+
InChIKeyXMBPQCQAKLFEJE-MGPMGSHHSA-N
XLogP7.62
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one (CID 135612697) is (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1F)c1ccccc1/N=C/c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one?
The InChIKey is XMBPQCQAKLFEJE-MGPMGSHHSA-N. The full InChI is InChI=1S/C30H21FN2O/c31-26-15-7-4-10-21(26)18-19-29(34)24-14-6-8-16-27(24)32-20-25-23-13-5-9-17-28(23)33-30(25)22-11-2-1-3-12-22/h1-20,33H/b19-18+,32-20+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one has a molecular weight of 444.51 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 135612697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).