(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one

C23H15Br2NOS — CID 24961108

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccccc12)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H15Br2NOS/c24-17-7-5-15(6-8-17)23(27)22(28-19-11-9-18(25)10-12-19)13-16-14-26-21-4-2-1-3-20(16)21/h1-14,26H/b22-13+
InChIKeyUBKUYLXNAPVHPP-LPYMAVHISA-N
MW513.25 g/mol
LogP7.71
Rot. Bonds5

About (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 24961108) has the molecular formula C23H15Br2NOS and a molecular weight of 513.25 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID24961108
Molecular FormulaC23H15Br2NOS
Molecular Weight513.25 g/mol
Exact Mass510.92
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccccc12)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H15Br2NOS/c24-17-7-5-15(6-8-17)23(27)22(28-19-11-9-18(25)10-12-19)13-16-14-26-21-4-2-1-3-20(16)21/h1-14,26H/b22-13+
InChIKeyUBKUYLXNAPVHPP-LPYMAVHISA-N
XLogP7.71
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.25
LogP ≤ 57.71
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)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one (CID 24961108) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C(=C\c1c[nH]c2ccccc12)Sc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is UBKUYLXNAPVHPP-LPYMAVHISA-N. The full InChI is InChI=1S/C23H15Br2NOS/c24-17-7-5-15(6-8-17)23(27)22(28-19-11-9-18(25)10-12-19)13-16-14-26-21-4-2-1-3-20(16)21/h1-14,26H/b22-13+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 513.25 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 24961108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).