(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one

C21H17BrN2O — CID 135032610

IUPAC(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
SMILESCN1C(=O)[C@](Nc2ccccc2)(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C21H17BrN2O/c1-24-19-13-12-16(22)14-18(19)21(20(24)25,15-8-4-2-5-9-15)23-17-10-6-3-7-11-17/h2-14,23H,1H3/t21-/m0/s1
InChIKeyOJPUPZZLFDTAHI-NRFANRHFSA-N
MW393.28 g/mol
LogP4.78
Rot. Bonds3

About (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one

(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one (PubChem CID 135032610) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one.

Molecular Properties

Compound Name(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
PubChem CID135032610
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC Name(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
SMILESCN1C(=O)[C@](Nc2ccccc2)(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C21H17BrN2O/c1-24-19-13-12-16(22)14-18(19)21(20(24)25,15-8-4-2-5-9-15)23-17-10-6-3-7-11-17/h2-14,23H,1H3/t21-/m0/s1
InChIKeyOJPUPZZLFDTAHI-NRFANRHFSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,5-dimethyl-2-oxo-3-phenylindol-3-yl)prop-2-enamide
CID 57380401
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206
tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
CID 132531168
3-anilino-1,3-dimethylindol-2-one
CID 71527226
tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
CID 102451334
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 90467840
1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 98169000
[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate
CID 102206061
(5R,6S)-5'-bromo-1'-methyl-6-phenylspiro[6H-indolizine-5,3'-indole]-2'-one
CID 122394633
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901

Frequently Asked Questions

What is the IUPAC name of (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one?
The IUPAC name of (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one (CID 135032610) is (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one.
What is the SMILES notation for (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one?
The canonical SMILES for (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one is CN1C(=O)[C@](Nc2ccccc2)(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one?
The InChIKey is OJPUPZZLFDTAHI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17BrN2O/c1-24-19-13-12-16(22)14-18(19)21(20(24)25,15-8-4-2-5-9-15)23-17-10-6-3-7-11-17/h2-14,23H,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one?
(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one has a molecular weight of 393.28 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one is sourced from PubChem (CID 135032610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).