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

C32H39N5O2 — CID 23529194

IUPAC1-(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
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)NC1CN2CCC1CC2
InChIInChI=1S/C32H39N5O2/c38-30(37-17-13-32(14-18-37)12-9-22-5-1-3-7-26(22)32)28(19-24-20-33-27-8-4-2-6-25(24)27)34-31(39)35-29-21-36-15-10-23(29)11-16-36/h1-8,20,23,28-29,33H,9-19,21H2,(H2,34,35,39)
InChIKeyJUXAVSAMVBLDKO-UHFFFAOYSA-N
MW525.70 g/mol
LogP3.98
Rot. Bonds5

About 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

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 (PubChem CID 23529194) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID23529194
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name1-(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
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)NC1CN2CCC1CC2
InChIInChI=1S/C32H39N5O2/c38-30(37-17-13-32(14-18-37)12-9-22-5-1-3-7-26(22)32)28(19-24-20-33-27-8-4-2-6-25(24)27)34-31(39)35-29-21-36-15-10-23(29)11-16-36/h1-8,20,23,28-29,33H,9-19,21H2,(H2,34,35,39)
InChIKeyJUXAVSAMVBLDKO-UHFFFAOYSA-N
XLogP3.98
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-ylpropan-2-yl]urea
CID 154625782
[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
1'-[2-(cyclopentylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 22091626
1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(piperidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea
CID 59901134
1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane
CID 159869554
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
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-N-[(2R)-1-[(1R)-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
CID 22867440
N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 41322114
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 19030525
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 22875158
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)NC1CN2CCC1CC2.
What is the InChIKey of 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?
The InChIKey is JUXAVSAMVBLDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c38-30(37-17-13-32(14-18-37)12-9-22-5-1-3-7-26(22)32)28(19-24-20-33-27-8-4-2-6-25(24)27)34-31(39)35-29-21-36-15-10-23(29)11-16-36/h1-8,20,23,28-29,33H,9-19,21H2,(H2,34,35,39).
What are the key properties of 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?
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 has a molecular weight of 525.70 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23529194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).