methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C27H29ClN4O5 — CID 168563563

About methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563563) has the molecular formula C27H29ClN4O5 and a molecular weight of 525.01 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• PubChem CID: 168563563
• Molecular Formula: C27H29ClN4O5
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.18
• IUPAC Name: methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)c(Cl)c2)C(=O)N(CCO)C1
• InChI: InChI=1S/C27H29ClN4O5/c1-37-27(36)21-18-32(15-16-33)26(35)25(21)29-20-8-9-23(22(28)17-20)30-11-13-31(14-12-30)24(34)10-7-19-5-3-2-4-6-19/h2-10,17,29,33H,11-16,18H2,1H3
• InChIKey: IYWHPURWBMRYNZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The IUPAC name of methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563563) is methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)c(Cl)c2)C(=O)N(CCO)C1.

What is the InChIKey of methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The InChIKey is IYWHPURWBMRYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5/c1-37-27(36)21-18-32(15-16-33)26(35)25(21)29-20-8-9-23(22(28)17-20)30-11-13-31(14-12-30)24(34)10-7-19-5-3-2-4-6-19/h2-10,17,29,33H,11-16,18H2,1H3.

What are the key properties of methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 525.01 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).