tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one

C36H51N5O4 — CID 142038832

IUPACtert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one
SMILESCC(C)(CNC=O)NC(=O)OC(C)(C)C.CNC(C(=O)N1CCC2(CCc3ccccc32)CC1)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C26H31N3O.C10H20N2O3/c1-18(21-17-28-23-10-6-4-8-20(21)23)24(27-2)25(30)29-15-13-26(14-16-29)12-11-19-7-3-5-9-22(19)26;1-9(2,3)15-8(14)12-10(4,5)6-11-7-13/h3-10,17-18,24,27-28H,11-16H2,1-2H3;7H,6H2,1-5H3,(H,11,13)(H,12,14)
InChIKeyNLZDQHWORXZGIR-UHFFFAOYSA-N
MW617.84 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one

tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one (PubChem CID 142038832) has the molecular formula C36H51N5O4 and a molecular weight of 617.84 g/mol. Its IUPAC name is tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one.

Molecular Properties

Compound Nametert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one
PubChem CID142038832
Molecular FormulaC36H51N5O4
Molecular Weight617.84 g/mol
Exact Mass617.39
IUPAC Nametert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one
SMILESCC(C)(CNC=O)NC(=O)OC(C)(C)C.CNC(C(=O)N1CCC2(CCc3ccccc32)CC1)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C26H31N3O.C10H20N2O3/c1-18(21-17-28-23-10-6-4-8-20(21)23)24(27-2)25(30)29-15-13-26(14-16-29)12-11-19-7-3-5-9-22(19)26;1-9(2,3)15-8(14)12-10(4,5)6-11-7-13/h3-10,17-18,24,27-28H,11-16H2,1-2H3;7H,6H2,1-5H3,(H,11,13)(H,12,14)
InChIKeyNLZDQHWORXZGIR-UHFFFAOYSA-N
XLogP5.40
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
CID 54380616
tert-butyl N-(2-oxo-1-phenyl-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)carbamate
CID 67769577
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate
CID 67612703
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
2-amino-N-[3-(5-fluoro-1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;hydrochloride
CID 23367775
tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67719634
2-amino-3-(5-methyl-1H-indol-3-yl)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one
CID 70342928
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]urea
CID 23529194
[3-(5-fluoro-1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]carbamic acid
CID 23367838
ethyl 2-[1'-[2-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 139654535
tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate
CID 101093121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one?
The IUPAC name of tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one (CID 142038832) is tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one.
What is the SMILES notation for tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one?
The canonical SMILES for tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one is CC(C)(CNC=O)NC(=O)OC(C)(C)C.CNC(C(=O)N1CCC2(CCc3ccccc32)CC1)C(C)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one?
The InChIKey is NLZDQHWORXZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O.C10H20N2O3/c1-18(21-17-28-23-10-6-4-8-20(21)23)24(27-2)25(30)29-15-13-26(14-16-29)12-11-19-7-3-5-9-22(19)26;1-9(2,3)15-8(14)12-10(4,5)6-11-7-13/h3-10,17-18,24,27-28H,11-16H2,1-2H3;7H,6H2,1-5H3,(H,11,13)(H,12,14).
What are the key properties of tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one?
tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one has a molecular weight of 617.84 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-formamido-2-methylpropan-2-yl)carbamate;3-(1H-indol-3-yl)-2-(methylamino)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-1-one is sourced from PubChem (CID 142038832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).