2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone

C24H21BrN2O — CID 71505481

IUPAC2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(Nc2cccc(C)c2)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H21BrN2O/c1-15-6-8-17(9-7-15)24(28)23(27-19-5-3-4-16(2)12-19)21-14-26-22-11-10-18(25)13-20(21)22/h3-14,23,26-27H,1-2H3
InChIKeyZCBOSVHMFQELOZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP6.58
Rot. Bonds5

About 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone

2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone (PubChem CID 71505481) has the molecular formula C24H21BrN2O and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone
PubChem CID71505481
Molecular FormulaC24H21BrN2O
Molecular Weight433.35 g/mol
Exact Mass432.08
IUPAC Name2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(Nc2cccc(C)c2)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H21BrN2O/c1-15-6-8-17(9-7-15)24(28)23(27-19-5-3-4-16(2)12-19)21-14-26-22-11-10-18(25)13-20(21)22/h3-14,23,26-27H,1-2H3
InChIKeyZCBOSVHMFQELOZ-UHFFFAOYSA-N
XLogP6.58
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-2-(1H-indol-3-yl)-2-(3-methylanilino)ethanone
CID 71505479
N-[1-(5-bromo-1H-indol-3-yl)-3-oxo-1,3-diphenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 134844607
methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 171248440
2-(4-bromophenyl)-2-(3-methylanilino)acetic acid
CID 54890845
2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)acetamide
CID 61005182
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394
(4-bromophenyl)-(5-methyl-1H-indol-3-yl)methanone
CID 63555156
2-(5-bromo-2-methoxyphenyl)-2-(3-methylanilino)acetamide
CID 61004978
(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide
CID 24801997
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole
CID 53348478

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone (CID 71505481) is 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C(Nc2cccc(C)c2)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone?
The InChIKey is ZCBOSVHMFQELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O/c1-15-6-8-17(9-7-15)24(28)23(27-19-5-3-4-16(2)12-19)21-14-26-22-11-10-18(25)13-20(21)22/h3-14,23,26-27H,1-2H3.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone?
2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone has a molecular weight of 433.35 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-2-(3-methylanilino)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 71505481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).