ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H26BrN3O3 — CID 46295352

IUPACethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)c1C
InChIInChI=1S/C24H26BrN3O3/c1-4-31-23(29)22-16(2)21(26-17(22)3)15-28(14-18-9-6-5-7-10-18)24(30)27-20-12-8-11-19(25)13-20/h5-13,26H,4,14-15H2,1-3H3,(H,27,30)
InChIKeyFDXRSIWSYHPNJS-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.81
Rot. Bonds7

About ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46295352) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46295352
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Nameethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)c1C
InChIInChI=1S/C24H26BrN3O3/c1-4-31-23(29)22-16(2)21(26-17(22)3)15-28(14-18-9-6-5-7-10-18)24(30)27-20-12-8-11-19(25)13-20/h5-13,26H,4,14-15H2,1-3H3,(H,27,30)
InChIKeyFDXRSIWSYHPNJS-UHFFFAOYSA-N
XLogP5.81
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931546
ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate
CID 46295338
ethyl 5-[[benzyl(cyclohexanecarbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931553
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 10342227
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091763
ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931618
3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 10495245
ethyl 5-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931601
N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5063835

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46295352) is ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)c1C.
What is the InChIKey of ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FDXRSIWSYHPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-4-31-23(29)22-16(2)21(26-17(22)3)15-28(14-18-9-6-5-7-10-18)24(30)27-20-12-8-11-19(25)13-20/h5-13,26H,4,14-15H2,1-3H3,(H,27,30).
What are the key properties of ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 484.39 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46295352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).