2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

C30H33BrN4O3 — CID 3312586

IUPAC2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C30H33BrN4O3/c1-22-7-9-23(10-8-22)20-34(16-15-24-19-32-28-6-4-3-5-27(24)28)29(36)21-35(17-18-38-2)30(37)33-26-13-11-25(31)12-14-26/h3-14,19,32H,15-18,20-21H2,1-2H3,(H,33,37)
InChIKeyWJMCEWLTXYXNPE-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.99
Rot. Bonds11

About 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 3312586) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID3312586
Molecular FormulaC30H33BrN4O3
Molecular Weight577.52 g/mol
Exact Mass576.17
IUPAC Name2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C30H33BrN4O3/c1-22-7-9-23(10-8-22)20-34(16-15-24-19-32-28-6-4-3-5-27(24)28)29(36)21-35(17-18-38-2)30(37)33-26-13-11-25(31)12-14-26/h3-14,19,32H,15-18,20-21H2,1-2H3,(H,33,37)
InChIKeyWJMCEWLTXYXNPE-UHFFFAOYSA-N
XLogP5.99
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 42772674
2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4252646
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5062008
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5111076
2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4231744
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42772399
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl(phenylcarbamoyl)amino]acetamide
CID 4122876
2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3538198
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4098395
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4611743
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4601556
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
CID 42772419

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (CID 3312586) is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is WJMCEWLTXYXNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-22-7-9-23(10-8-22)20-34(16-15-24-19-32-28-6-4-3-5-27(24)28)29(36)21-35(17-18-38-2)30(37)33-26-13-11-25(31)12-14-26/h3-14,19,32H,15-18,20-21H2,1-2H3,(H,33,37).
What are the key properties of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 577.52 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 3312586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).