5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one

C25H21BrN2O2 — CID 3751014

IUPAC5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
SMILESCc1[nH]c2ccccc2c1C1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C25H21BrN2O2/c1-16-23(19-9-5-6-10-21(19)27-16)25(30)20-15-18(26)11-12-22(20)28(24(25)29)14-13-17-7-3-2-4-8-17/h2-12,15,27,30H,13-14H2,1H3
InChIKeyKLIJHRFSIQLFOP-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.06
Rot. Bonds4

About 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one

5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one (PubChem CID 3751014) 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-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
PubChem CID3751014
Molecular FormulaC25H21BrN2O2
Molecular Weight461.36 g/mol
Exact Mass460.08
IUPAC Name5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
SMILESCc1[nH]c2ccccc2c1C1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C25H21BrN2O2/c1-16-23(19-9-5-6-10-21(19)27-16)25(30)20-15-18(26)11-12-22(20)28(24(25)29)14-13-17-7-3-2-4-8-17/h2-12,15,27,30H,13-14H2,1H3
InChIKeyKLIJHRFSIQLFOP-UHFFFAOYSA-N
XLogP5.06
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
CID 2945553
5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one
CID 3708416
(3S)-5-chloro-1-ethyl-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one
CID 7379583
2-[3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2-oxoindol-1-yl]acetamide
CID 3766110
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one
CID 29164492
(3R)-5-bromo-1-ethyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 1289741
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710
(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 41339183
(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 27522889
1-benzyl-3-(5-bromo-1H-indol-3-yl)-5-chloro-3-hydroxyindol-2-one
CID 118710088

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one (CID 3751014) is 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one is Cc1[nH]c2ccccc2c1C1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one?
The InChIKey is KLIJHRFSIQLFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O2/c1-16-23(19-9-5-6-10-21(19)27-16)25(30)20-15-18(26)11-12-22(20)28(24(25)29)14-13-17-7-3-2-4-8-17/h2-12,15,27,30H,13-14H2,1H3.
What are the key properties of 5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one?
5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one has a molecular weight of 461.36 g/mol, XLogP of 5.06, 4 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-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 3751014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).