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

C35H46N4O5 — CID 139654535

IUPACethyl 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
SMILESCCOC(=O)CC1CC2(CCN(CC(NC(=O)C(C)NC(=O)OC(C)(C)C)c3c[nH]c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C35H46N4O5/c1-6-43-31(40)19-24-20-35(28-13-9-7-11-25(24)28)15-17-39(18-16-35)22-30(27-21-36-29-14-10-8-12-26(27)29)38-32(41)23(2)37-33(42)44-34(3,4)5/h7-14,21,23-24,30,36H,6,15-20,22H2,1-5H3,(H,37,42)(H,38,41)
InChIKeyQXPALUQATLQDGT-UHFFFAOYSA-N
MW602.78 g/mol
LogP5.71
Rot. Bonds9

About 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

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 (PubChem CID 139654535) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID139654535
Molecular FormulaC35H46N4O5
Molecular Weight602.78 g/mol
Exact Mass602.35
IUPAC Nameethyl 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
SMILESCCOC(=O)CC1CC2(CCN(CC(NC(=O)C(C)NC(=O)OC(C)(C)C)c3c[nH]c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C35H46N4O5/c1-6-43-31(40)19-24-20-35(28-13-9-7-11-25(24)28)15-17-39(18-16-35)22-30(27-21-36-29-14-10-8-12-26(27)29)38-32(41)23(2)37-33(42)44-34(3,4)5/h7-14,21,23-24,30,36H,6,15-20,22H2,1-5H3,(H,37,42)(H,38,41)
InChIKeyQXPALUQATLQDGT-UHFFFAOYSA-N
XLogP5.71
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 70343183
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 54098178
ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 54341987
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 125248067
methyl 2-[1'-(9H-carbazol-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 71199702
ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 67461527
tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67719634
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
CID 70344355
ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
CID 67840113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1CC2(CCN(CC(NC(=O)C(C)NC(=O)OC(C)(C)C)c3c[nH]c4ccccc34)CC2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is QXPALUQATLQDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-6-43-31(40)19-24-20-35(28-13-9-7-11-25(24)28)15-17-39(18-16-35)22-30(27-21-36-29-14-10-8-12-26(27)29)38-32(41)23(2)37-33(42)44-34(3,4)5/h7-14,21,23-24,30,36H,6,15-20,22H2,1-5H3,(H,37,42)(H,38,41).
What are the key properties of 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?
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 has a molecular weight of 602.78 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139654535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).