(E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one

C18H13Br2NO2 — CID 134141962

IUPAC(E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C18H13Br2NO2/c1-23-18-7-5-13(19)8-12(18)3-6-17(22)16-9-11-2-4-14(20)10-15(11)21-16/h2-10,21H,1H3/b6-3+
InChIKeyDEWODHXDKSMMOM-ZZXKWVIFSA-N
MW435.12 g/mol
LogP5.60
Rot. Bonds4

About (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one

(E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one (PubChem CID 134141962) has the molecular formula C18H13Br2NO2 and a molecular weight of 435.12 g/mol. Its IUPAC name is (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
PubChem CID134141962
Molecular FormulaC18H13Br2NO2
Molecular Weight435.12 g/mol
Exact Mass432.93
IUPAC Name(E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C18H13Br2NO2/c1-23-18-7-5-13(19)8-12(18)3-6-17(22)16-9-11-2-4-14(20)10-15(11)21-16/h2-10,21H,1H3/b6-3+
InChIKeyDEWODHXDKSMMOM-ZZXKWVIFSA-N
XLogP5.60
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.12
LogP ≤ 55.60
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-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one (CID 134141962) is (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)c1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DEWODHXDKSMMOM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H13Br2NO2/c1-23-18-7-5-13(19)8-12(18)3-6-17(22)16-9-11-2-4-14(20)10-15(11)21-16/h2-10,21H,1H3/b6-3+.
What are the key properties of (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 435.12 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-1H-indol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134141962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).