ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate

C21H28N2O3 — CID 10736988

IUPACethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(C(=O)c2ccc(N)cc2)c(C(C)C)c1
InChIInChI=1S/C21H28N2O3/c1-4-26-20(24)7-5-6-12-23-13-18(15(2)3)19(14-23)21(25)16-8-10-17(22)11-9-16/h8-11,13-15H,4-7,12,22H2,1-3H3
InChIKeyDNLIINNNVXIZOD-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.16
Rot. Bonds9

About ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate

ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate (PubChem CID 10736988) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
PubChem CID10736988
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(C(=O)c2ccc(N)cc2)c(C(C)C)c1
InChIInChI=1S/C21H28N2O3/c1-4-26-20(24)7-5-6-12-23-13-18(15(2)3)19(14-23)21(25)16-8-10-17(22)11-9-16/h8-11,13-15H,4-7,12,22H2,1-3H3
InChIKeyDNLIINNNVXIZOD-UHFFFAOYSA-N
XLogP4.16
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
CID 10854797
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
CID 10688680
ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate
CID 79102011
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 17-methyloctadecanoate
CID 122524767
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 4-aminobenzoate;ethyl 3-aminopropanoate
CID 159822320
diethyl hexanedioate
CID 160747628
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate (CID 10736988) is ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(C(=O)c2ccc(N)cc2)c(C(C)C)c1.
What is the InChIKey of ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate?
The InChIKey is DNLIINNNVXIZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-26-20(24)7-5-6-12-23-13-18(15(2)3)19(14-23)21(25)16-8-10-17(22)11-9-16/h8-11,13-15H,4-7,12,22H2,1-3H3.
What are the key properties of ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate?
ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate has a molecular weight of 356.47 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate is sourced from PubChem (CID 10736988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).