(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one

C23H14Cl2FNO — CID 25023288

IUPAC(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1c(-c2ccc(F)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C23H14Cl2FNO/c24-16-9-5-14(6-10-16)7-12-21(28)22-17-3-1-2-4-20(17)27-23(22)15-8-11-19(26)18(25)13-15/h1-13,27H/b12-7+
InChIKeyAFSUNSJJVSAFPR-KPKJPENVSA-N
MW410.28 g/mol
LogP7.18
Rot. Bonds4

About (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 25023288) has the molecular formula C23H14Cl2FNO and a molecular weight of 410.28 g/mol. Its IUPAC name is (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID25023288
Molecular FormulaC23H14Cl2FNO
Molecular Weight410.28 g/mol
Exact Mass409.04
IUPAC Name(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1c(-c2ccc(F)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C23H14Cl2FNO/c24-16-9-5-14(6-10-16)7-12-21(28)22-17-3-1-2-4-20(17)27-23(22)15-8-11-19(26)18(25)13-15/h1-13,27H/b12-7+
InChIKeyAFSUNSJJVSAFPR-KPKJPENVSA-N
XLogP7.18
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
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(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one
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6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
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(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
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3-benzoyl-4-[(E)-2-(4-chlorophenyl)ethenyl]-1H-quinolin-2-one
CID 155809362
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 134253192
6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
CID 134253208
2-(3-chloro-4-fluorophenyl)-3-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-indole
CID 135914596

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 25023288) is (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1c(-c2ccc(F)c(Cl)c2)[nH]c2ccccc12.
What is the InChIKey of (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is AFSUNSJJVSAFPR-KPKJPENVSA-N. The full InChI is InChI=1S/C23H14Cl2FNO/c24-16-9-5-14(6-10-16)7-12-21(28)22-17-3-1-2-4-20(17)27-23(22)15-8-11-19(26)18(25)13-15/h1-13,27H/b12-7+.
What are the key properties of (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 410.28 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 25023288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).