3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole

C40H29F4N5O2 — CID 158336425

About 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole

3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole (PubChem CID 158336425) has the molecular formula C40H29F4N5O2 and a molecular weight of 687.70 g/mol. Its IUPAC name is 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole
• PubChem CID: 158336425
• Molecular Formula: C40H29F4N5O2
• Molecular Weight: 687.70 g/mol
• Exact Mass: 687.23
• IUPAC Name: 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole
• SMILES: COc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12.NCCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12
• InChI: InChI=1S/C21H17F2N3O.C19H12F2N2O/c22-11-2-4-17-13(8-11)15-10-16-14-9-12(23)3-5-18(14)26-20(16)21(19(15)25-17)27-7-1-6-24;1-24-19-17-13(11-6-9(20)2-4-15(11)22-17)8-14-12-7-10(21)3-5-16(12)23-18(14)19/h2-5,8-10,25-26H,1,6-7,24H2;2-8,22-23H,1H3
• InChIKey: GQQFXIKCLMSRMJ-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 107.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.70
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole?

The IUPAC name of 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole (CID 158336425) is 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole.

What is the SMILES notation for 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole?

The canonical SMILES for 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole is COc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12.NCCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12.

What is the InChIKey of 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole?

The InChIKey is GQQFXIKCLMSRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O.C19H12F2N2O/c22-11-2-4-17-13(8-11)15-10-16-14-9-12(23)3-5-18(14)26-20(16)21(19(15)25-17)27-7-1-6-24;1-24-19-17-13(11-6-9(20)2-4-15(11)22-17)8-14-12-7-10(21)3-5-16(12)23-18(14)19/h2-5,8-10,25-26H,1,6-7,24H2;2-8,22-23H,1H3.

What are the key properties of 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole?

3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole has a molecular weight of 687.70 g/mol, XLogP of 10.20, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propan-1-amine;2,10-difluoro-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole is sourced from PubChem (CID 158336425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).