4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate

C₄₅H₅₀Cl₂N₆O₈ — CID 159862104

About 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate

4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (PubChem CID 159862104) has the molecular formula C₄₅H₅₀Cl₂N₆O₈ and a molecular weight of 873.83 g/mol. Its IUPAC name is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
• PubChem CID: 159862104
• Molecular Formula: C₄₅H₅₀Cl₂N₆O₈
• Molecular Weight: 873.83 g/mol
• Exact Mass: 872.31
• IUPAC Name: 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
• SMILES: CC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1.CCOC(=O)c1cc(CNc2ccccc2)c[nH]1.ClCCl
• InChI: InChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2.CH2Cl2/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14;1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11;1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12;2-1-3/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3;1H2
• InChIKey: NRGXSQUKZWDWTB-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 189.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.83
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?

The IUPAC name of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (CID 159862104) is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?

The canonical SMILES for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate is CC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1.CCOC(=O)c1cc(CNc2ccccc2)c[nH]1.ClCCl.

What is the InChIKey of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?

The InChIKey is NRGXSQUKZWDWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2.CH2Cl2/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14;1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11;1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12;2-1-3/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3;1H2.

What are the key properties of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?

4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 873.83 g/mol, XLogP of 9.24, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159862104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159862104 — identifiers, structure, computed properties (public domain)

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