tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride

C83H112Cl2F5N11O12 — CID 157488821

IUPACtert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c([nH]c3c(F)cccc23)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.Cl.Cn1c2c(c3cccc(F)c31)CCN(C(=O)OC(C)(C)C)C2.Cn1c2c(c3cccc(F)c31)CCNC2.Fc1cccc2c3c([nH]c12)CNCC3.NNc1ccccc1F
InChIInChI=1S/C17H21FN2O2.C16H19FN2O2.C12H13FN2.C11H11FN2.C10H17NO3.C10H18O5.C6H7FN2.CH4.2ClH/c1-17(2,3)22-16(21)20-9-8-11-12-6-5-7-13(18)15(12)19(4)14(11)10-20;1-16(2,3)21-15(20)19-8-7-10-11-5-4-6-12(17)14(11)18-13(10)9-19;1-15-11-7-14-6-5-8(11)9-3-2-4-10(13)12(9)15;12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-3-1-2-4-6(5)9-8;;;/h5-7H,8-10H2,1-4H3;4-6,18H,7-9H2,1-3H3;2-4,14H,5-7H2,1H3;1-3,13-14H,4-6H2;4-7H2,1-3H3;1-6H3;1-4,9H,8H2;1H4;2*1H
InChIKeyNRYMDOHAISUICW-UHFFFAOYSA-N
MW1621.77 g/mol
LogP18.18
Rot. Bonds1

About tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride

tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride (PubChem CID 157488821) has the molecular formula C83H112Cl2F5N11O12 and a molecular weight of 1621.77 g/mol. Its IUPAC name is tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride
PubChem CID157488821
Molecular FormulaC83H112Cl2F5N11O12
Molecular Weight1621.77 g/mol
Exact Mass1619.78
IUPAC Nametert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c([nH]c3c(F)cccc23)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.Cl.Cn1c2c(c3cccc(F)c31)CCN(C(=O)OC(C)(C)C)C2.Cn1c2c(c3cccc(F)c31)CCNC2.Fc1cccc2c3c([nH]c12)CNCC3.NNc1ccccc1F
InChIInChI=1S/C17H21FN2O2.C16H19FN2O2.C12H13FN2.C11H11FN2.C10H17NO3.C10H18O5.C6H7FN2.CH4.2ClH/c1-17(2,3)22-16(21)20-9-8-11-12-6-5-7-13(18)15(12)19(4)14(11)10-20;1-16(2,3)21-15(20)19-8-7-10-11-5-4-6-12(17)14(11)18-13(10)9-19;1-15-11-7-14-6-5-8(11)9-3-2-4-10(13)12(9)15;12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-3-1-2-4-6(5)9-8;;;/h5-7H,8-10H2,1-4H3;4-6,18H,7-9H2,1-3H3;2-4,14H,5-7H2,1H3;1-3,13-14H,4-6H2;4-7H2,1-3H3;1-6H3;1-4,9H,8H2;1H4;2*1H
InChIKeyNRYMDOHAISUICW-UHFFFAOYSA-N
XLogP18.18
TPSA271.07 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001621.77
LogP ≤ 518.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride?
The IUPAC name of tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride (CID 157488821) is tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride.
What is the SMILES notation for tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride?
The canonical SMILES for tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride is C.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c([nH]c3c(F)cccc23)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.Cl.Cn1c2c(c3cccc(F)c31)CCN(C(=O)OC(C)(C)C)C2.Cn1c2c(c3cccc(F)c31)CCNC2.Fc1cccc2c3c([nH]c12)CNCC3.NNc1ccccc1F.
What is the InChIKey of tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride?
The InChIKey is NRYMDOHAISUICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2.C16H19FN2O2.C12H13FN2.C11H11FN2.C10H17NO3.C10H18O5.C6H7FN2.CH4.2ClH/c1-17(2,3)22-16(21)20-9-8-11-12-6-5-7-13(18)15(12)19(4)14(11)10-20;1-16(2,3)21-15(20)19-8-7-10-11-5-4-6-12(17)14(11)18-13(10)9-19;1-15-11-7-14-6-5-8(11)9-3-2-4-10(13)12(9)15;12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-3-1-2-4-6(5)9-8;;;/h5-7H,8-10H2,1-4H3;4-6,18H,7-9H2,1-3H3;2-4,14H,5-7H2,1H3;1-3,13-14H,4-6H2;4-7H2,1-3H3;1-6H3;1-4,9H,8H2;1H4;2*1H.
What are the key properties of tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride?
tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride has a molecular weight of 1621.77 g/mol, XLogP of 18.18, 1 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperidine-1-carboxylate;8-fluoro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;(2-fluorophenyl)hydrazine;8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methane;dihydrochloride is sourced from PubChem (CID 157488821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).