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

C33H40N4O2 — CID 154625782

IUPAC1-(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
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)C1CCC2(CCc3ccccc32)CC1)NC1CN2CCC1CC2
InChIInChI=1S/C33H40N4O2/c38-31(24-10-15-33(16-11-24)14-9-22-5-1-3-7-27(22)33)29(19-25-20-34-28-8-4-2-6-26(25)28)35-32(39)36-30-21-37-17-12-23(30)13-18-37/h1-8,20,23-24,29-30,34H,9-19,21H2,(H2,35,36,39)
InChIKeyJWBHJYVZZWCMNB-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.12
Rot. Bonds6

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'-cyclohexane]-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'-cyclohexane]-1'-ylpropan-2-yl]urea (PubChem CID 154625782) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 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'-cyclohexane]-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'-cyclohexane]-1'-ylpropan-2-yl]urea
PubChem CID154625782
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
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'-cyclohexane]-1'-ylpropan-2-yl]urea
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)C1CCC2(CCc3ccccc32)CC1)NC1CN2CCC1CC2
InChIInChI=1S/C33H40N4O2/c38-31(24-10-15-33(16-11-24)14-9-22-5-1-3-7-27(22)33)29(19-25-20-34-28-8-4-2-6-26(25)28)35-32(39)36-30-21-37-17-12-23(30)13-18-37/h1-8,20,23-24,29-30,34H,9-19,21H2,(H2,35,36,39)
InChIKeyJWBHJYVZZWCMNB-UHFFFAOYSA-N
XLogP5.12
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.12
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'-cyclohexane]-1'-ylpropan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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'-piperidine]-1'-ylpropan-2-yl]urea
CID 23529194
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
[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-[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'-[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-(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-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519559
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
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 45331843
2-amino-3-(5-methyl-1H-indol-3-yl)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one
CID 70342928

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'-cyclohexane]-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'-cyclohexane]-1'-ylpropan-2-yl]urea (CID 154625782) 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'-cyclohexane]-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'-cyclohexane]-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'-cyclohexane]-1'-ylpropan-2-yl]urea is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)C1CCC2(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'-cyclohexane]-1'-ylpropan-2-yl]urea?
The InChIKey is JWBHJYVZZWCMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2/c38-31(24-10-15-33(16-11-24)14-9-22-5-1-3-7-27(22)33)29(19-25-20-34-28-8-4-2-6-26(25)28)35-32(39)36-30-21-37-17-12-23(30)13-18-37/h1-8,20,23-24,29-30,34H,9-19,21H2,(H2,35,36,39).
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'-cyclohexane]-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'-cyclohexane]-1'-ylpropan-2-yl]urea has a molecular weight of 524.71 g/mol, XLogP of 5.12, 6 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'-cyclohexane]-1'-ylpropan-2-yl]urea is sourced from PubChem (CID 154625782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).