tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane

C39H59N5O4S2 — CID 178117223

IUPACtert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane
SMILESCC.CC.CC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.CS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC=O)cc32)CC1
InChIInChI=1S/C23H26N4O2S2.C12H21NO2.2C2H6/c1-31(29)26-9-7-19(8-10-26)27-14-21(17-3-2-4-18(12-17)23(24)30)20-6-5-16(11-22(20)27)13-25-15-28;1-9-5-12(6-9)7-13(8-12)10(14)15-11(2,3)4;2*1-2/h2-6,11-12,14-15,19H,7-10,13H2,1H3,(H2,24,30)(H,25,28);9H,5-8H2,1-4H3;2*1-2H3
InChIKeyURNILLIOCXZRQD-UHFFFAOYSA-N
MW726.07 g/mol
LogP7.82
Rot. Bonds7

About tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane

tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane (PubChem CID 178117223) has the molecular formula C39H59N5O4S2 and a molecular weight of 726.07 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane
PubChem CID178117223
Molecular FormulaC39H59N5O4S2
Molecular Weight726.07 g/mol
Exact Mass725.40
IUPAC Nametert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane
SMILESCC.CC.CC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.CS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC=O)cc32)CC1
InChIInChI=1S/C23H26N4O2S2.C12H21NO2.2C2H6/c1-31(29)26-9-7-19(8-10-26)27-14-21(17-3-2-4-18(12-17)23(24)30)20-6-5-16(11-22(20)27)13-25-15-28;1-9-5-12(6-9)7-13(8-12)10(14)15-11(2,3)4;2*1-2/h2-6,11-12,14-15,19H,7-10,13H2,1H3,(H2,24,30)(H,25,28);9H,5-8H2,1-4H3;2*1-2H3
InChIKeyURNILLIOCXZRQD-UHFFFAOYSA-N
XLogP7.82
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.07
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
CID 145401439
tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 178117320
3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide
CID 138630387
tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 178117158
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide
CID 138630510
N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
CID 138630507
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide
CID 138630223
3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide
CID 149107690
3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 178117146
3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
CID 158432568
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide
CID 138629719
N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide
CID 178117156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane?
The IUPAC name of tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane (CID 178117223) is tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane.
What is the SMILES notation for tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane?
The canonical SMILES for tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane is CC.CC.CC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.CS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC=O)cc32)CC1.
What is the InChIKey of tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane?
The InChIKey is URNILLIOCXZRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2.C12H21NO2.2C2H6/c1-31(29)26-9-7-19(8-10-26)27-14-21(17-3-2-4-18(12-17)23(24)30)20-6-5-16(11-22(20)27)13-25-15-28;1-9-5-12(6-9)7-13(8-12)10(14)15-11(2,3)4;2*1-2/h2-6,11-12,14-15,19H,7-10,13H2,1H3,(H2,24,30)(H,25,28);9H,5-8H2,1-4H3;2*1-2H3.
What are the key properties of tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane?
tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane has a molecular weight of 726.07 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane is sourced from PubChem (CID 178117223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).