tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride

C59H70ClF3N6O8S2 — CID 158660171

IUPACtert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1.Cc1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CCN(C(=O)OC(C)(C)C)C3)cc1.Cc1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CCNC3)cc1.Cl
InChIInChI=1S/C23H25FN2O4S.C18H17FN2O2S.C16H19FN2O2.2CH4.ClH/c1-15-5-8-17(9-6-15)31(28,29)26-20-10-7-16(24)13-19(20)18-11-12-25(14-21(18)26)22(27)30-23(2,3)4;1-12-2-5-14(6-3-12)24(22,23)21-17-7-4-13(19)10-16(17)15-8-9-20-11-18(15)21;1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19;;;/h5-10,13H,11-12,14H2,1-4H3;2-7,10,20H,8-9,11H2,1H3;4-5,8,18H,6-7,9H2,1-3H3;2*1H4;1H
InChIKeyNZQBJDINYVKZPR-UHFFFAOYSA-N
MW1147.82 g/mol
LogP12.88
Rot. Bonds4

About tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride

tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride (PubChem CID 158660171) has the molecular formula C59H70ClF3N6O8S2 and a molecular weight of 1147.82 g/mol. Its IUPAC name is tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride
PubChem CID158660171
Molecular FormulaC59H70ClF3N6O8S2
Molecular Weight1147.82 g/mol
Exact Mass1146.43
IUPAC Nametert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1.Cc1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CCN(C(=O)OC(C)(C)C)C3)cc1.Cc1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CCNC3)cc1.Cl
InChIInChI=1S/C23H25FN2O4S.C18H17FN2O2S.C16H19FN2O2.2CH4.ClH/c1-15-5-8-17(9-6-15)31(28,29)26-20-10-7-16(24)13-19(20)18-11-12-25(14-21(18)26)22(27)30-23(2,3)4;1-12-2-5-14(6-3-12)24(22,23)21-17-7-4-13(19)10-16(17)15-8-9-20-11-18(15)21;1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19;;;/h5-10,13H,11-12,14H2,1-4H3;2-7,10,20H,8-9,11H2,1H3;4-5,8,18H,6-7,9H2,1-3H3;2*1H4;1H
InChIKeyNZQBJDINYVKZPR-UHFFFAOYSA-N
XLogP12.88
TPSA165.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.82
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride with MolForge

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Related Compounds

(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 139092499
1-(Benzenesulfonyl)-2-phenyl-4-piperazin-1-ylindole;tert-butyl 4-[1-(benzenesulfonyl)-2-phenylindol-4-yl]piperazine-1-carboxylate;hydrochloride
CID 88089745
(R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-((6-methylpyridin-2-yl)methyl)-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide tert-butyl (R)-6-fluoro-3-(3-methyl-1,1-dioxido-2-(pyridin-2-ylmethyl)-2,3-dihydrobenzo-[d]isothiazol-5-yl)-1H-indole-1-carboxylate
CID 131749963
tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 139431805
3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate
CID 157100934
bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;tert-butyl 6-fluoro-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;(2-fluorophenyl)methanamine;6-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 157283278
tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methyl-3-phenylsulfanyl-1H-indol-7-yl)piperazine-1-carboxylate;molecular hydrogen
CID 157398679
4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;ethane;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
CID 157573404
1-(benzenesulfonyl)-N-(2-fluoro-4-methylphenyl)-3-(methylaminomethyl)indol-6-amine;tert-butyl N-[[1-(benzenesulfonyl)-6-(2-fluoro-4-methylanilino)indol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-(2-fluoro-4-methylanilino)-1H-indol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-(2-fluoro-4-methylanilino)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate
CID 157884160
tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane
CID 158128415
2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
CID 158234979
1-(Benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride
CID 158274772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride?
The IUPAC name of tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride (CID 158660171) is tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride.
What is the SMILES notation for tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride?
The canonical SMILES for tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1.Cc1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CCN(C(=O)OC(C)(C)C)C3)cc1.Cc1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CCNC3)cc1.Cl.
What is the InChIKey of tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride?
The InChIKey is NZQBJDINYVKZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S.C18H17FN2O2S.C16H19FN2O2.2CH4.ClH/c1-15-5-8-17(9-6-15)31(28,29)26-20-10-7-16(24)13-19(20)18-11-12-25(14-21(18)26)22(27)30-23(2,3)4;1-12-2-5-14(6-3-12)24(22,23)21-17-7-4-13(19)10-16(17)15-8-9-20-11-18(15)21;1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19;;;/h5-10,13H,11-12,14H2,1-4H3;2-7,10,20H,8-9,11H2,1H3;4-5,8,18H,6-7,9H2,1-3H3;2*1H4;1H.
What are the key properties of tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride?
tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride has a molecular weight of 1147.82 g/mol, XLogP of 12.88, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride is sourced from PubChem (CID 158660171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).