ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate

C25H31FN2O3 — CID 42810133

About ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate (PubChem CID 42810133) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate
• PubChem CID: 42810133
• Molecular Formula: C25H31FN2O3
• Molecular Weight: 426.53 g/mol
• Exact Mass: 426.23
• IUPAC Name: ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2c(C)c3c(n2Cc2cccc(F)c2)CCCC3)C1
• InChI: InChI=1S/C25H31FN2O3/c1-3-31-25(30)19-9-7-13-27(16-19)24(29)23-17(2)21-11-4-5-12-22(21)28(23)15-18-8-6-10-20(26)14-18/h6,8,10,14,19H,3-5,7,9,11-13,15-16H2,1-2H3
• InChIKey: LQWSLYPQIMQZCE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate (CID 42810133) is ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2c(C)c3c(n2Cc2cccc(F)c2)CCCC3)C1.

What is the InChIKey of ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate?

The InChIKey is LQWSLYPQIMQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-3-31-25(30)19-9-7-13-27(16-19)24(29)23-17(2)21-11-4-5-12-22(21)28(23)15-18-8-6-10-20(26)14-18/h6,8,10,14,19H,3-5,7,9,11-13,15-16H2,1-2H3.

What are the key properties of ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate?

ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 426.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-[(3-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42810133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).