ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate

C28H34N4O3 — CID 45107089

IUPACethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccccc2N2CCN(C)CC2)c1C
InChIInChI=1S/C28H34N4O3/c1-4-35-28(34)23-20-26(22-10-6-5-7-11-22)32(21(23)2)15-14-27(33)29-24-12-8-9-13-25(24)31-18-16-30(3)17-19-31/h5-13,20H,4,14-19H2,1-3H3,(H,29,33)
InChIKeyRHARWWJSXKLOBP-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.42
Rot. Bonds8

About ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate

ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 45107089) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
PubChem CID45107089
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nameethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccccc2N2CCN(C)CC2)c1C
InChIInChI=1S/C28H34N4O3/c1-4-35-28(34)23-20-26(22-10-6-5-7-11-22)32(21(23)2)15-14-27(33)29-24-12-8-9-13-25(24)31-18-16-30(3)17-19-31/h5-13,20H,4,14-19H2,1-3H3,(H,29,33)
InChIKeyRHARWWJSXKLOBP-UHFFFAOYSA-N
XLogP4.42
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate (CID 45107089) is ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccccc2N2CCN(C)CC2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is RHARWWJSXKLOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-4-35-28(34)23-20-26(22-10-6-5-7-11-22)32(21(23)2)15-14-27(33)29-24-12-8-9-13-25(24)31-18-16-30(3)17-19-31/h5-13,20H,4,14-19H2,1-3H3,(H,29,33).
What are the key properties of ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 45107089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).