5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

C21H18BrNO3 — CID 90765914

IUPAC5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESC=CC=c1cc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)ccc1=CC
InChIInChI=1S/C21H18BrNO3/c1-3-5-14-10-15(7-6-13(14)4-2)19(24)12-21(26)17-11-16(22)8-9-18(17)23-20(21)25/h3-11,26H,1,12H2,2H3,(H,23,25)
InChIKeyIPJYIDYPYMZOHJ-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.63
Rot. Bonds4

About 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (PubChem CID 90765914) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
PubChem CID90765914
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESC=CC=c1cc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)ccc1=CC
InChIInChI=1S/C21H18BrNO3/c1-3-5-14-10-15(7-6-13(14)4-2)19(24)12-21(26)17-11-16(22)8-9-18(17)23-20(21)25/h3-11,26H,1,12H2,2H3,(H,23,25)
InChIKeyIPJYIDYPYMZOHJ-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (CID 90765914) is 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is C=CC=c1cc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)ccc1=CC.
What is the InChIKey of 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is IPJYIDYPYMZOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-3-5-14-10-15(7-6-13(14)4-2)19(24)12-21(26)17-11-16(22)8-9-18(17)23-20(21)25/h3-11,26H,1,12H2,2H3,(H,23,25).
What are the key properties of 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 412.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 90765914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).