propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate

C27H36N2O3 — CID 143489529

About propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate

propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate (PubChem CID 143489529) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate
• PubChem CID: 143489529
• Molecular Formula: C27H36N2O3
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.27
• IUPAC Name: propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate
• SMILES: CC(C)OC(=O)/C1=C/N(C(=O)C2CCCCCC2)CC(C)(C)Cc2c1[nH]c1ccccc21
• InChI: InChI=1S/C27H36N2O3/c1-18(2)32-26(31)22-16-29(25(30)19-11-7-5-6-8-12-19)17-27(3,4)15-21-20-13-9-10-14-23(20)28-24(21)22/h9-10,13-14,16,18-19,28H,5-8,11-12,15,17H2,1-4H3/b22-16+
• InChIKey: DSAPQUOGLMLYPH-CJLVFECKSA-N
• XLogP: 5.84
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate?

The IUPAC name of propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate (CID 143489529) is propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate.

What is the SMILES notation for propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate?

The canonical SMILES for propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate is CC(C)OC(=O)/C1=C/N(C(=O)C2CCCCCC2)CC(C)(C)Cc2c1[nH]c1ccccc21.

What is the InChIKey of propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate?

The InChIKey is DSAPQUOGLMLYPH-CJLVFECKSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-18(2)32-26(31)22-16-29(25(30)19-11-7-5-6-8-12-19)17-27(3,4)15-21-20-13-9-10-14-23(20)28-24(21)22/h9-10,13-14,16,18-19,28H,5-8,11-12,15,17H2,1-4H3/b22-16+.

What are the key properties of propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate?

propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate has a molecular weight of 436.60 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate is sourced from PubChem (CID 143489529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).