ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate

C37H42N4O4 — CID 4289506

About ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate (PubChem CID 4289506) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
• PubChem CID: 4289506
• Molecular Formula: C37H42N4O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.32
• IUPAC Name: ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2c(-c3ccc(C)cc3)[nH]c3ccccc23)CC1
• InChI: InChI=1S/C37H42N4O4/c1-5-45-37(44)40-20-18-26(19-21-40)38-35(42)31(22-23(2)3)41-34(27-10-6-7-11-28(27)36(41)43)32-29-12-8-9-13-30(29)39-33(32)25-16-14-24(4)15-17-25/h6-17,23,26,31,34,39H,5,18-22H2,1-4H3,(H,38,42)
• InChIKey: MBYFHUUUYTXEGE-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate (CID 4289506) is ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2c(-c3ccc(C)cc3)[nH]c3ccccc23)CC1.

What is the InChIKey of ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?

The InChIKey is MBYFHUUUYTXEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-5-45-37(44)40-20-18-26(19-21-40)38-35(42)31(22-23(2)3)41-34(27-10-6-7-11-28(27)36(41)43)32-29-12-8-9-13-30(29)39-33(32)25-16-14-24(4)15-17-25/h6-17,23,26,31,34,39H,5,18-22H2,1-4H3,(H,38,42).

What are the key properties of ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?

ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 4289506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).