carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C62H74F2N6O10 — CID 158163571

About carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 158163571) has the molecular formula C62H74F2N6O10 and a molecular weight of 1101.30 g/mol. Its IUPAC name is carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• PubChem CID: 158163571
• Molecular Formula: C62H74F2N6O10
• Molecular Weight: 1101.30 g/mol
• Exact Mass: 1100.54
• IUPAC Name: carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• SMILES: CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(OCCN3CCOCC3)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(OCC[N+]3(C)CCOCC3)ccc21.[CH3-]
• InChI: InChI=1S/C31H37FN3O5.C30H34FN3O5.CH3/c1-5-39-30(37)25-19-34(29(36)21-6-8-22(32)9-7-21)20-31(2,3)27-24-11-10-23(18-26(24)33-28(25)27)40-17-14-35(4)12-15-38-16-13-35;1-4-38-29(36)24-18-34(28(35)20-5-7-21(31)8-6-20)19-30(2,3)26-23-10-9-22(17-25(23)32-27(24)26)39-16-13-33-11-14-37-15-12-33;/h6-11,18-19,33H,5,12-17,20H2,1-4H3;5-10,17-18,32H,4,11-16,19H2,1-3H3;1H3/q+1;;-1
• InChIKey: PRAFQVGZXRLPSD-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 164.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.30
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The IUPAC name of carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 158163571) is carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

What is the SMILES notation for carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The canonical SMILES for carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(OCCN3CCOCC3)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(OCC[N+]3(C)CCOCC3)ccc21.[CH3-].

What is the InChIKey of carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The InChIKey is PRAFQVGZXRLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN3O5.C30H34FN3O5.CH3/c1-5-39-30(37)25-19-34(29(36)21-6-8-22(32)9-7-21)20-31(2,3)27-24-11-10-23(18-26(24)33-28(25)27)40-17-14-35(4)12-15-38-16-13-35;1-4-38-29(36)24-18-34(28(35)20-5-7-21(31)8-6-20)19-30(2,3)26-23-10-9-22(17-25(23)32-27(24)26)39-16-13-33-11-14-37-15-12-33;/h6-11,18-19,33H,5,12-17,20H2,1-4H3;5-10,17-18,32H,4,11-16,19H2,1-3H3;1H3/q+1;;-1.

What are the key properties of carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 1101.30 g/mol, XLogP of 9.31, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 158163571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).