propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

C30H36F2N4O5 — CID 89164795

About propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 89164795) has the molecular formula C30H36F2N4O5 and a molecular weight of 570.64 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
• PubChem CID: 89164795
• Molecular Formula: C30H36F2N4O5
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
• SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccc(OC(=O)NCCN(C)C)cc3NC12
• InChI: InChI=1S/C30H36F2N4O5/c1-17(2)40-28(38)21-15-36(27(37)18-7-10-22(31)23(32)13-18)16-30(3,4)25-20-9-8-19(14-24(20)34-26(21)25)41-29(39)33-11-12-35(5)6/h7-10,13-15,17,25-26,34H,11-12,16H2,1-6H3,(H,33,39)
• InChIKey: QHHKNTYITHSFGV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?

The IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 89164795) is propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?

The canonical SMILES for propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccc(OC(=O)NCCN(C)C)cc3NC12.

What is the InChIKey of propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?

The InChIKey is QHHKNTYITHSFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O5/c1-17(2)40-28(38)21-15-36(27(37)18-7-10-22(31)23(32)13-18)16-30(3,4)25-20-9-8-19(14-24(20)34-26(21)25)41-29(39)33-11-12-35(5)6/h7-10,13-15,17,25-26,34H,11-12,16H2,1-6H3,(H,33,39).

What are the key properties of propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?

propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 570.64 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 89164795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).