propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate

C30H35F2N4O5+ — CID 163793858

About propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate

propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate (PubChem CID 163793858) has the molecular formula C30H35F2N4O5+ and a molecular weight of 569.63 g/mol. Its IUPAC name is propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate
• PubChem CID: 163793858
• Molecular Formula: C30H35F2N4O5+
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate
• SMILES: CC(C)OC(=O)C1=C/[N+](=C(/O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(OC(=O)NCCN(C)C)ccc21
• InChI: InChI=1S/C30H34F2N4O5/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/h7-10,13-15,17,34H,11-12,16H2,1-6H3,(H,33,39)/p+1
• InChIKey: MZBVZNPBQVEXGH-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 106.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate?

The IUPAC name of propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate (CID 163793858) is propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate is CC(C)OC(=O)C1=C/[N+](=C(/O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(OC(=O)NCCN(C)C)ccc21.

What is the InChIKey of propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate?

The InChIKey is MZBVZNPBQVEXGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34F2N4O5/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/h7-10,13-15,17,34H,11-12,16H2,1-6H3,(H,33,39)/p+1.

What are the key properties of propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate?

propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate has a molecular weight of 569.63 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate is sourced from PubChem (CID 163793858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).