tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate

C34H36N2O3 — CID 58506886

About tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate

tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate (PubChem CID 58506886) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate
• PubChem CID: 58506886
• Molecular Formula: C34H36N2O3
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.27
• IUPAC Name: tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate
• SMILES: CN1CCc2c(n(-c3ccc(CC4(CC(=O)OC(C)(C)C)CC4)cc3)c3ccc(-c4ccccc4)cc23)C1=O
• InChI: InChI=1S/C34H36N2O3/c1-33(2,3)39-30(37)22-34(17-18-34)21-23-10-13-26(14-11-23)36-29-15-12-25(24-8-6-5-7-9-24)20-28(29)27-16-19-35(4)32(38)31(27)36/h5-15,20H,16-19,21-22H2,1-4H3
• InChIKey: DLZSPFOTXWWYIR-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate?

The IUPAC name of tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate (CID 58506886) is tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate.

What is the SMILES notation for tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate?

The canonical SMILES for tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate is CN1CCc2c(n(-c3ccc(CC4(CC(=O)OC(C)(C)C)CC4)cc3)c3ccc(-c4ccccc4)cc23)C1=O.

What is the InChIKey of tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate?

The InChIKey is DLZSPFOTXWWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-33(2,3)39-30(37)22-34(17-18-34)21-23-10-13-26(14-11-23)36-29-15-12-25(24-8-6-5-7-9-24)20-28(29)27-16-19-35(4)32(38)31(27)36/h5-15,20H,16-19,21-22H2,1-4H3.

What are the key properties of tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate?

tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate has a molecular weight of 520.67 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate is sourced from PubChem (CID 58506886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).