(E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one

C26H21Cl2NOS — CID 163518206

IUPAC(E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one
SMILESCC/C(=C(/c1ccc(/C=C/C(C)=O)cc1)c1cc2ccccc2[nH]1)c1cc(Cl)sc1Cl
InChIInChI=1S/C26H21Cl2NOS/c1-3-20(21-15-24(27)31-26(21)28)25(23-14-19-6-4-5-7-22(19)29-23)18-12-10-17(11-13-18)9-8-16(2)30/h4-15,29H,3H2,1-2H3/b9-8+,25-20+
InChIKeyDIOOVXCBXOZTDV-HNYWWJJZSA-N
MW466.43 g/mol
LogP8.51
Rot. Bonds6

About (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one

(E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one (PubChem CID 163518206) has the molecular formula C26H21Cl2NOS and a molecular weight of 466.43 g/mol. Its IUPAC name is (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one
PubChem CID163518206
Molecular FormulaC26H21Cl2NOS
Molecular Weight466.43 g/mol
Exact Mass465.07
IUPAC Name(E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one
SMILESCC/C(=C(/c1ccc(/C=C/C(C)=O)cc1)c1cc2ccccc2[nH]1)c1cc(Cl)sc1Cl
InChIInChI=1S/C26H21Cl2NOS/c1-3-20(21-15-24(27)31-26(21)28)25(23-14-19-6-4-5-7-22(19)29-23)18-12-10-17(11-13-18)9-8-16(2)30/h4-15,29H,3H2,1-2H3/b9-8+,25-20+
InChIKeyDIOOVXCBXOZTDV-HNYWWJJZSA-N
XLogP8.51
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one (CID 163518206) is (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one is CC/C(=C(/c1ccc(/C=C/C(C)=O)cc1)c1cc2ccccc2[nH]1)c1cc(Cl)sc1Cl.
What is the InChIKey of (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one?
The InChIKey is DIOOVXCBXOZTDV-HNYWWJJZSA-N. The full InChI is InChI=1S/C26H21Cl2NOS/c1-3-20(21-15-24(27)31-26(21)28)25(23-14-19-6-4-5-7-22(19)29-23)18-12-10-17(11-13-18)9-8-16(2)30/h4-15,29H,3H2,1-2H3/b9-8+,25-20+.
What are the key properties of (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one?
(E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one has a molecular weight of 466.43 g/mol, XLogP of 8.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 163518206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).