3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one

C28H19Br2N3O5 — CID 71474761

IUPAC3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one
SMILESO=C1OCC(Nc2ccc(Br)cc2)=C1C1(C2=C(Nc3ccc(Br)cc3)COC2=O)C(=O)Nc2ccccc21
InChIInChI=1S/C28H19Br2N3O5/c29-15-5-9-17(10-6-15)31-21-13-37-25(34)23(21)28(19-3-1-2-4-20(19)33-27(28)36)24-22(14-38-26(24)35)32-18-11-7-16(30)8-12-18/h1-12,31-32H,13-14H2,(H,33,36)
InChIKeyQWHXZLQKNYQJRP-UHFFFAOYSA-N
MW637.28 g/mol
LogP5.25
Rot. Bonds6

About 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one

3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one (PubChem CID 71474761) has the molecular formula C28H19Br2N3O5 and a molecular weight of 637.28 g/mol. Its IUPAC name is 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one
PubChem CID71474761
Molecular FormulaC28H19Br2N3O5
Molecular Weight637.28 g/mol
Exact Mass634.97
IUPAC Name3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one
SMILESO=C1OCC(Nc2ccc(Br)cc2)=C1C1(C2=C(Nc3ccc(Br)cc3)COC2=O)C(=O)Nc2ccccc21
InChIInChI=1S/C28H19Br2N3O5/c29-15-5-9-17(10-6-15)31-21-13-37-25(34)23(21)28(19-3-1-2-4-20(19)33-27(28)36)24-22(14-38-26(24)35)32-18-11-7-16(30)8-12-18/h1-12,31-32H,13-14H2,(H,33,36)
InChIKeyQWHXZLQKNYQJRP-UHFFFAOYSA-N
XLogP5.25
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.28
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one (CID 71474761) is 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one is O=C1OCC(Nc2ccc(Br)cc2)=C1C1(C2=C(Nc3ccc(Br)cc3)COC2=O)C(=O)Nc2ccccc21.
What is the InChIKey of 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one?
The InChIKey is QWHXZLQKNYQJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Br2N3O5/c29-15-5-9-17(10-6-15)31-21-13-37-25(34)23(21)28(19-3-1-2-4-20(19)33-27(28)36)24-22(14-38-26(24)35)32-18-11-7-16(30)8-12-18/h1-12,31-32H,13-14H2,(H,33,36).
What are the key properties of 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one?
3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one has a molecular weight of 637.28 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[3-(4-bromoanilino)-5-oxo-2H-furan-4-yl]-1H-indol-2-one is sourced from PubChem (CID 71474761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).