5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one

C23H20BrNO5 — CID 2906737

IUPAC5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one
SMILESCOc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O
InChIInChI=1S/C23H20BrNO5/c1-25-17-7-6-15(24)12-16(17)23(22(25)28,13-4-8-18(26)20(10-13)29-2)14-5-9-19(27)21(11-14)30-3/h4-12,26-27H,1-3H3
InChIKeyURMJMPRZBOCPDD-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.19
Rot. Bonds4

About 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one

5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one (PubChem CID 2906737) has the molecular formula C23H20BrNO5 and a molecular weight of 470.32 g/mol. Its IUPAC name is 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one.

Molecular Properties

Compound Name5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one
PubChem CID2906737
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Name5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one
SMILESCOc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O
InChIInChI=1S/C23H20BrNO5/c1-25-17-7-6-15(24)12-16(17)23(22(25)28,13-4-8-18(26)20(10-13)29-2)14-5-9-19(27)21(11-14)30-3/h4-12,26-27H,1-3H3
InChIKeyURMJMPRZBOCPDD-UHFFFAOYSA-N
XLogP4.19
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one?
The IUPAC name of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one (CID 2906737) is 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one.
What is the SMILES notation for 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one?
The canonical SMILES for 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one is COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O.
What is the InChIKey of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one?
The InChIKey is URMJMPRZBOCPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO5/c1-25-17-7-6-15(24)12-16(17)23(22(25)28,13-4-8-18(26)20(10-13)29-2)14-5-9-19(27)21(11-14)30-3/h4-12,26-27H,1-3H3.
What are the key properties of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one?
5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one has a molecular weight of 470.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methylindol-2-one is sourced from PubChem (CID 2906737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).