Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole

C₉₉H₈₅F₇N₁₈O₈ — CID 158112660

About Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole

Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole (PubChem CID 158112660) has the molecular formula C₉₉H₈₅F₇N₁₈O₈ and a molecular weight of 1787.87 g/mol. Its IUPAC name is diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole
• PubChem CID: 158112660
• Molecular Formula: C₉₉H₈₅F₇N₁₈O₈
• Molecular Weight: 1787.87 g/mol
• Exact Mass: 1786.67
• IUPAC Name: diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole
• SMILES: CCOC(=O)c1ccc2[nH]c3c(OCC4CCCN4)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1.Cc1nnn(CCCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)n1.Cc1nnnn1CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12.Fc1ccc2[nH]c3c(OCCN4CC[C@@H](F)C4)c4[nH]c5ccc(F)cc5c4cc3c2c1
• InChI: InChI=1S/C29H29N3O5.C24H20F3N3O.2C23H18F2N6O/c1-3-35-28(33)16-7-9-23-19(12-16)21-14-22-20-13-17(29(34)36-4-2)8-10-24(20)32-26(22)27(25(21)31-23)37-15-18-6-5-11-30-18;25-13-1-3-20-16(9-13)18-11-19-17-10-14(26)2-4-21(17)29-23(19)24(22(18)28-20)31-8-7-30-6-5-15(27)12-30;1-12-28-29-30-31(12)7-2-8-32-23-21-17(15-9-13(24)3-5-19(15)26-21)11-18-16-10-14(25)4-6-20(16)27-22(18)23;1-12-28-30-31(29-12)7-2-8-32-23-21-17(15-9-13(24)3-5-19(15)26-21)11-18-16-10-14(25)4-6-20(16)27-22(18)23/h7-10,12-14,18,30-32H,3-6,11,15H2,1-2H3;1-4,9-11,15,28-29H,5-8,12H2;2*3-6,9-11,26-27H,2,7-8H2,1H3/t;15-;;/m.1../s1
• InChIKey: FQPYKKGYKVIGOT-FTBZCSGFSA-N
• XLogP: 21.09
• TPSA: 318.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.87
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole?

The IUPAC name of Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole (CID 158112660) is diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole.

What is the SMILES notation for Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole?

The canonical SMILES for Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole is CCOC(=O)c1ccc2[nH]c3c(OCC4CCCN4)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1.Cc1nnn(CCCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)n1.Cc1nnnn1CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12.Fc1ccc2[nH]c3c(OCCN4CC[C@@H](F)C4)c4[nH]c5ccc(F)cc5c4cc3c2c1.

What is the InChIKey of Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole?

The InChIKey is FQPYKKGYKVIGOT-FTBZCSGFSA-N. The full InChI is InChI=1S/C29H29N3O5.C24H20F3N3O.2C23H18F2N6O/c1-3-35-28(33)16-7-9-23-19(12-16)21-14-22-20-13-17(29(34)36-4-2)8-10-24(20)32-26(22)27(25(21)31-23)37-15-18-6-5-11-30-18;25-13-1-3-20-16(9-13)18-11-19-17-10-14(26)2-4-21(17)29-23(19)24(22(18)28-20)31-8-7-30-6-5-15(27)12-30;1-12-28-29-30-31(12)7-2-8-32-23-21-17(15-9-13(24)3-5-19(15)26-21)11-18-16-10-14(25)4-6-20(16)27-22(18)23;1-12-28-30-31(29-12)7-2-8-32-23-21-17(15-9-13(24)3-5-19(15)26-21)11-18-16-10-14(25)4-6-20(16)27-22(18)23/h7-10,12-14,18,30-32H,3-6,11,15H2,1-2H3;1-4,9-11,15,28-29H,5-8,12H2;2*3-6,9-11,26-27H,2,7-8H2,1H3/t;15-;;/m.1../s1.

What are the key properties of Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole?

Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole has a molecular weight of 1787.87 g/mol, XLogP of 21.09, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-1-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole is sourced from PubChem (CID 158112660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158112660 — identifiers, structure, computed properties (public domain)

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