ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate

C25H27BrN2O3 — CID 20969578

IUPACethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C25H27BrN2O3/c1-4-31-25(30)20-15-23(19-9-7-17(2)8-10-19)28(16-20)13-5-6-24(29)27-21-11-12-22(26)18(3)14-21/h7-12,14-16H,4-6,13H2,1-3H3,(H,27,29)
InChIKeyFLRRAWFAZQHHIY-UHFFFAOYSA-N
MW483.41 g/mol
LogP6.13
Rot. Bonds8

About ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate

ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 20969578) has the molecular formula C25H27BrN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID20969578
Molecular FormulaC25H27BrN2O3
Molecular Weight483.41 g/mol
Exact Mass482.12
IUPAC Nameethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C25H27BrN2O3/c1-4-31-25(30)20-15-23(19-9-7-17(2)8-10-19)28(16-20)13-5-6-24(29)27-21-11-12-22(26)18(3)14-21/h7-12,14-16H,4-6,13H2,1-3H3,(H,27,29)
InChIKeyFLRRAWFAZQHHIY-UHFFFAOYSA-N
XLogP6.13
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[4-(4-methoxyanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 20969586
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
CID 29206931
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
4-(2-aminophenoxy)-N-(4-bromo-3-methylphenyl)butanamide
CID 84551757
ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902209
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate
CID 109010868
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
CID 53351778

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate (CID 20969578) is ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)Nc2ccc(Br)c(C)c2)c1.
What is the InChIKey of ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is FLRRAWFAZQHHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3/c1-4-31-25(30)20-15-23(19-9-7-17(2)8-10-19)28(16-20)13-5-6-24(29)27-21-11-12-22(26)18(3)14-21/h7-12,14-16H,4-6,13H2,1-3H3,(H,27,29).
What are the key properties of ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate?
ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 483.41 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-5-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 20969578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).