5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one

C23H20BrNO5 — CID 2906697

IUPAC5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one
SMILESCOc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(C)cc(Br)cc32)ccc1O
InChIInChI=1S/C23H20BrNO5/c1-12-8-15(24)11-16-21(12)25-22(28)23(16,13-4-6-17(26)19(9-13)29-2)14-5-7-18(27)20(10-14)30-3/h4-11,26-27H,1-3H3,(H,25,28)
InChIKeyRSVKRCYNKVEOOV-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.47
Rot. Bonds4

About 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one

5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one (PubChem CID 2906697) 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)-7-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one
PubChem CID2906697
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Name5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one
SMILESCOc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(C)cc(Br)cc32)ccc1O
InChIInChI=1S/C23H20BrNO5/c1-12-8-15(24)11-16-21(12)25-22(28)23(16,13-4-6-17(26)19(9-13)29-2)14-5-7-18(27)20(10-14)30-3/h4-11,26-27H,1-3H3,(H,25,28)
InChIKeyRSVKRCYNKVEOOV-UHFFFAOYSA-N
XLogP4.47
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one (CID 2906697) is 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one is COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(C)cc(Br)cc32)ccc1O.
What is the InChIKey of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one?
The InChIKey is RSVKRCYNKVEOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO5/c1-12-8-15(24)11-16-21(12)25-22(28)23(16,13-4-6-17(26)19(9-13)29-2)14-5-7-18(27)20(10-14)30-3/h4-11,26-27H,1-3H3,(H,25,28).
What are the key properties of 5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one?
5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-indol-2-one has a molecular weight of 470.32 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 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)-7-methyl-1H-indol-2-one is sourced from PubChem (CID 2906697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).