ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate

C27H30N2O3 — CID 20879021

About ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate

ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate (PubChem CID 20879021) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate
• PubChem CID: 20879021
• Molecular Formula: C27H30N2O3
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.23
• IUPAC Name: ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(C)cc2)n(CC(=O)NC2CCCc3ccccc32)c1C
• InChI: InChI=1S/C27H30N2O3/c1-4-32-27(31)23-16-25(21-14-12-18(2)13-15-21)29(19(23)3)17-26(30)28-24-11-7-9-20-8-5-6-10-22(20)24/h5-6,8,10,12-16,24H,4,7,9,11,17H2,1-3H3,(H,28,30)
• InChIKey: XRZVOZZCEUBYKL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate?

The IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate (CID 20879021) is ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CC(=O)NC2CCCc3ccccc32)c1C.

What is the InChIKey of ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate?

The InChIKey is XRZVOZZCEUBYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-32-27(31)23-16-25(21-14-12-18(2)13-15-21)29(19(23)3)17-26(30)28-24-11-7-9-20-8-5-6-10-22(20)24/h5-6,8,10,12-16,24H,4,7,9,11,17H2,1-3H3,(H,28,30).

What are the key properties of ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate?

ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20879021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).