1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

C24H30N4O — CID 40777187

IUPAC1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc21)Nc1ccccc1
InChIInChI=1S/C24H30N4O/c29-24(26-21-7-2-1-3-8-21)25-15-22-14-19-11-12-27(22)16-20(19)17-28-13-10-18-6-4-5-9-23(18)28/h1-9,19-20,22H,10-17H2,(H2,25,26,29)/t19-,20+,22+/m0/s1
InChIKeyXHLTWWDSKQNPBD-TUNNFDKTSA-N
MW390.53 g/mol
LogP3.58
Rot. Bonds5

About 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 40777187) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID40777187
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc21)Nc1ccccc1
InChIInChI=1S/C24H30N4O/c29-24(26-21-7-2-1-3-8-21)25-15-22-14-19-11-12-27(22)16-20(19)17-28-13-10-18-6-4-5-9-23(18)28/h1-9,19-20,22H,10-17H2,(H2,25,26,29)/t19-,20+,22+/m0/s1
InChIKeyXHLTWWDSKQNPBD-TUNNFDKTSA-N
XLogP3.58
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 74736401
1-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736389
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 74736107
1-[[5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736365
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162945188
1-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780172
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
CID 74736357
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777171

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 40777187) is 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc21)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is XHLTWWDSKQNPBD-TUNNFDKTSA-N. The full InChI is InChI=1S/C24H30N4O/c29-24(26-21-7-2-1-3-8-21)25-15-22-14-19-11-12-27(22)16-20(19)17-28-13-10-18-6-4-5-9-23(18)28/h1-9,19-20,22H,10-17H2,(H2,25,26,29)/t19-,20+,22+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 390.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 40777187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).