tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane

C42H68N4O6 — CID 162722750

IUPACtert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
SMILESCCC.CCC.CCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2.Cc1ccc2c(c1)NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1.[H][H].[H][H]
InChIInChI=1S/2C18H24N2O3.2C3H8.2H2/c1-12-5-6-13-14(11-12)19-15(21)18(13)7-9-20(10-8-18)16(22)23-17(2,3)4;1-5-12-6-7-14-13(10-12)18(15(21)19-14)8-9-20(11-18)16(22)23-17(2,3)4;2*1-3-2;;/h5-6,11H,7-10H2,1-4H3,(H,19,21);6-7,10H,5,8-9,11H2,1-4H3,(H,19,21);2*3H2,1-2H3;2*1H
InChIKeyDCOIDNUSKKWTKN-UHFFFAOYSA-N
MW725.03 g/mol
LogP9.62
Rot. Bonds1

About tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane

tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane (PubChem CID 162722750) has the molecular formula C42H68N4O6 and a molecular weight of 725.03 g/mol. Its IUPAC name is tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane.

Molecular Properties

Compound Nametert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
PubChem CID162722750
Molecular FormulaC42H68N4O6
Molecular Weight725.03 g/mol
Exact Mass724.51
IUPAC Nametert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
SMILESCCC.CCC.CCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2.Cc1ccc2c(c1)NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1.[H][H].[H][H]
InChIInChI=1S/2C18H24N2O3.2C3H8.2H2/c1-12-5-6-13-14(11-12)19-15(21)18(13)7-9-20(10-8-18)16(22)23-17(2,3)4;1-5-12-6-7-14-13(10-12)18(15(21)19-14)8-9-20(11-18)16(22)23-17(2,3)4;2*1-3-2;;/h5-6,11H,7-10H2,1-4H3,(H,19,21);6-7,10H,5,8-9,11H2,1-4H3,(H,19,21);2*3H2,1-2H3;2*1H
InChIKeyDCOIDNUSKKWTKN-UHFFFAOYSA-N
XLogP9.62
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane with MolForge

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Related Compounds

tert-butyl (3R)-6-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 125183683
tert-butyl (3S)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706343
tert-butyl (3R)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706344
tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 171675493
tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 126455566
5-ethylspiro[1H-indole-3,1'-cyclobutane]-2-one
CID 84619753
tert-butyl 6-methyl-2-oxo-1-propan-2-ylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 59655954
4',4'-difluoro-6-methylspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 70960495
3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid
CID 162705655
(3S)-5-methoxy-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103698
tert-butyl 5-ethenyl-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170063972
benzyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
The IUPAC name of tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane (CID 162722750) is tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane.
What is the SMILES notation for tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
The canonical SMILES for tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane is CCC.CCC.CCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2.Cc1ccc2c(c1)NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1.[H][H].[H][H].
What is the InChIKey of tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
The InChIKey is DCOIDNUSKKWTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N2O3.2C3H8.2H2/c1-12-5-6-13-14(11-12)19-15(21)18(13)7-9-20(10-8-18)16(22)23-17(2,3)4;1-5-12-6-7-14-13(10-12)18(15(21)19-14)8-9-20(11-18)16(22)23-17(2,3)4;2*1-3-2;;/h5-6,11H,7-10H2,1-4H3,(H,19,21);6-7,10H,5,8-9,11H2,1-4H3,(H,19,21);2*3H2,1-2H3;2*1H.
What are the key properties of tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane has a molecular weight of 725.03 g/mol, XLogP of 9.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane is sourced from PubChem (CID 162722750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).