tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

C39H41N3O3 — CID 71074863

About tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 71074863) has the molecular formula C39H41N3O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 71074863
• Molecular Formula: C39H41N3O3
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.31
• IUPAC Name: tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)n3)cc12
• InChI: InChI=1S/C39H41N3O3/c1-24-26(3)42(23-27-14-16-28(17-15-27)31-10-7-8-11-32(31)38(44)45-39(4,5)6)36-21-20-30(22-33(24)36)37(43)40-25(2)34-12-9-13-35(41-34)29-18-19-29/h7-17,20-22,25,29H,18-19,23H2,1-6H3,(H,40,43)
• InChIKey: LVCOWKIYGWIIOH-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 71074863) is tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)n3)cc12.

What is the InChIKey of tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The InChIKey is LVCOWKIYGWIIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O3/c1-24-26(3)42(23-27-14-16-28(17-15-27)31-10-7-8-11-32(31)38(44)45-39(4,5)6)36-21-20-30(22-33(24)36)37(43)40-25(2)34-12-9-13-35(41-34)29-18-19-29/h7-17,20-22,25,29H,18-19,23H2,1-6H3,(H,40,43).

What are the key properties of tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 599.78 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71074863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).