5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one

C25H21BrN2O2 — CID 3708416

IUPAC5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)cc1
InChIInChI=1S/C25H21BrN2O2/c1-15-7-9-17(10-8-15)14-28-22-12-11-18(26)13-20(22)25(30,24(28)29)23-16(2)27-21-6-4-3-5-19(21)23/h3-13,27,30H,14H2,1-2H3
InChIKeyLBRBYMAOHCDWDJ-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.33
Rot. Bonds3

About 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one

5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 3708416) has the molecular formula C25H21BrN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID3708416
Molecular FormulaC25H21BrN2O2
Molecular Weight461.36 g/mol
Exact Mass460.08
IUPAC Name5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)cc1
InChIInChI=1S/C25H21BrN2O2/c1-15-7-9-17(10-8-15)14-28-22-12-11-18(26)13-20(22)25(30,24(28)29)23-16(2)27-21-6-4-3-5-19(21)23/h3-13,27,30H,14H2,1-2H3
InChIKeyLBRBYMAOHCDWDJ-UHFFFAOYSA-N
XLogP5.33
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
CID 3751014
(3S)-5-chloro-1-ethyl-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one
CID 7379583
5-chloro-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
CID 2945553
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
2-[3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2-oxoindol-1-yl]acetamide
CID 3766110
(3R)-5-bromo-1-ethyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 1289741
(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 41339183
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one
CID 29164492
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
1-benzyl-3-(5-bromo-1H-indol-3-yl)-5-chloro-3-hydroxyindol-2-one
CID 118710088
(3R)-5-bromo-3-hydroxy-3-(1H-indol-3-yl)-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 41145231
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
CID 1425811

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one (CID 3708416) is 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)C(O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is LBRBYMAOHCDWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O2/c1-15-7-9-17(10-8-15)14-28-22-12-11-18(26)13-20(22)25(30,24(28)29)23-16(2)27-21-6-4-3-5-19(21)23/h3-13,27,30H,14H2,1-2H3.
What are the key properties of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one?
5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 461.36 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 3708416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).