tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane

C45H57F3N6O4P2 — CID 161391179

About tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane

tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane (PubChem CID 161391179) has the molecular formula C45H57F3N6O4P2 and a molecular weight of 864.93 g/mol. Its IUPAC name is tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane.

Molecular Properties

• Compound Name: tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane
• PubChem CID: 161391179
• Molecular Formula: C45H57F3N6O4P2
• Molecular Weight: 864.93 g/mol
• Exact Mass: 864.39
• IUPAC Name: tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane
• SMILES: CC(C)(C)OC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1.Cn1c2c(c3cc(F)ccc31)CN(C(=O)OC(C)(C)C)CC2.Cn1c2c(c3cc(F)ccc31)CNCC2.PP
• InChI: InChI=1S/C17H21FN2O2.C16H19FN2O2.C12H13FN2.H4P2/c1-17(2,3)22-16(21)20-8-7-15-13(10-20)12-9-11(18)5-6-14(12)19(15)4;1-16(2,3)21-15(20)19-7-6-14-12(9-19)11-8-10(17)4-5-13(11)18-14;1-15-11-3-2-8(13)6-9(11)10-7-14-5-4-12(10)15;1-2/h5-6,9H,7-8,10H2,1-4H3;4-5,8,18H,6-7,9H2,1-3H3;2-3,6,14H,4-5,7H2,1H3;1-2H2
• InChIKey: VSZVFXLVTLMZMV-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 96.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.93
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane?

The IUPAC name of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane (CID 161391179) is tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane.

What is the SMILES notation for tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane?

The canonical SMILES for tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane is CC(C)(C)OC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1.Cn1c2c(c3cc(F)ccc31)CN(C(=O)OC(C)(C)C)CC2.Cn1c2c(c3cc(F)ccc31)CNCC2.PP.

What is the InChIKey of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane?

The InChIKey is VSZVFXLVTLMZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2.C16H19FN2O2.C12H13FN2.H4P2/c1-17(2,3)22-16(21)20-8-7-15-13(10-20)12-9-11(18)5-6-14(12)19(15)4;1-16(2,3)21-15(20)19-7-6-14-12(9-19)11-8-10(17)4-5-13(11)18-14;1-15-11-3-2-8(13)6-9(11)10-7-14-5-4-12(10)15;1-2/h5-6,9H,7-8,10H2,1-4H3;4-5,8,18H,6-7,9H2,1-3H3;2-3,6,14H,4-5,7H2,1H3;1-2H2.

What are the key properties of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane?

tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane has a molecular weight of 864.93 g/mol, XLogP of 9.83, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;8-fluoro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;phosphanylphosphane is sourced from PubChem (CID 161391179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).