tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride

C47H65ClN6O4 — CID 159081930

IUPACtert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.Cl.Cn1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2.Cn1c2c(c3ccccc31)CCNC2
InChIInChI=1S/C17H22N2O2.C16H20N2O2.C12H14N2.2CH4.ClH/c1-17(2,3)21-16(20)19-10-9-13-12-7-5-6-8-14(12)18(4)15(13)11-19;1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14;;;/h5-8H,9-11H2,1-4H3;4-7,17H,8-10H2,1-3H3;2-5,13H,6-8H2,1H3;2*1H4;1H
InChIKeyNWKYFZHIOWIMDL-UHFFFAOYSA-N
MW813.53 g/mol
LogP10.45
Rot. Bonds

About tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride

tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride (PubChem CID 159081930) has the molecular formula C47H65ClN6O4 and a molecular weight of 813.53 g/mol. Its IUPAC name is tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride
PubChem CID159081930
Molecular FormulaC47H65ClN6O4
Molecular Weight813.53 g/mol
Exact Mass812.48
IUPAC Nametert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.Cl.Cn1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2.Cn1c2c(c3ccccc31)CCNC2
InChIInChI=1S/C17H22N2O2.C16H20N2O2.C12H14N2.2CH4.ClH/c1-17(2,3)21-16(20)19-10-9-13-12-7-5-6-8-14(12)18(4)15(13)11-19;1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14;;;/h5-8H,9-11H2,1-4H3;4-7,17H,8-10H2,1-3H3;2-5,13H,6-8H2,1H3;2*1H4;1H
InChIKeyNWKYFZHIOWIMDL-UHFFFAOYSA-N
XLogP10.45
TPSA96.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.53
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
The IUPAC name of tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride (CID 159081930) is tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.Cl.Cn1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2.Cn1c2c(c3ccccc31)CCNC2.
What is the InChIKey of tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
The InChIKey is NWKYFZHIOWIMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C16H20N2O2.C12H14N2.2CH4.ClH/c1-17(2,3)21-16(20)19-10-9-13-12-7-5-6-8-14(12)18(4)15(13)11-19;1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14;;;/h5-8H,9-11H2,1-4H3;4-7,17H,8-10H2,1-3H3;2-5,13H,6-8H2,1H3;2*1H4;1H.
What are the key properties of tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride has a molecular weight of 813.53 g/mol, XLogP of 10.45, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 159081930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).