ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate

C18H22Cl2N4O3 — CID 141277836

About ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate

ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate (PubChem CID 141277836) has the molecular formula C18H22Cl2N4O3 and a molecular weight of 413.31 g/mol. Its IUPAC name is ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate
• PubChem CID: 141277836
• Molecular Formula: C18H22Cl2N4O3
• Molecular Weight: 413.31 g/mol
• Exact Mass: 412.11
• IUPAC Name: ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c1
• InChI: InChI=1S/C18H22Cl2N4O3/c1-3-27-18(26)11-8-13(21-9-11)24-6-4-12(5-7-24)23-17(25)16-15(20)14(19)10(2)22-16/h8-9,12,21-22H,3-7H2,1-2H3,(H,23,25)
• InChIKey: DZROYTZRYCPTNN-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 90.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.31
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate (CID 141277836) is ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c1.

What is the InChIKey of ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate?

The InChIKey is DZROYTZRYCPTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3/c1-3-27-18(26)11-8-13(21-9-11)24-6-4-12(5-7-24)23-17(25)16-15(20)14(19)10(2)22-16/h8-9,12,21-22H,3-7H2,1-2H3,(H,23,25).

What are the key properties of ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate?

ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 141277836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).