3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide

C30H30N4O2 — CID 137046457

IUPAC3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2[nH]c(O)c(/C(=N/[C@H]3CN4CCC3CC4)c3ccccc3)c2c1
InChIInChI=1S/C30H30N4O2/c35-29(31-18-20-7-3-1-4-8-20)23-11-12-25-24(17-23)27(30(36)33-25)28(22-9-5-2-6-10-22)32-26-19-34-15-13-21(26)14-16-34/h1-12,17,21,26,33,36H,13-16,18-19H2,(H,31,35)/b32-28+/t26-/m0/s1
InChIKeySNBQVNFMJPCCNW-DCQGRGEYSA-N
MW478.60 g/mol
LogP4.74
Rot. Bonds6

About 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide

3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide (PubChem CID 137046457) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide
PubChem CID137046457
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2[nH]c(O)c(/C(=N/[C@H]3CN4CCC3CC4)c3ccccc3)c2c1
InChIInChI=1S/C30H30N4O2/c35-29(31-18-20-7-3-1-4-8-20)23-11-12-25-24(17-23)27(30(36)33-25)28(22-9-5-2-6-10-22)32-26-19-34-15-13-21(26)14-16-34/h1-12,17,21,26,33,36H,13-16,18-19H2,(H,31,35)/b32-28+/t26-/m0/s1
InChIKeySNBQVNFMJPCCNW-DCQGRGEYSA-N
XLogP4.74
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-benzylhydrazinyl)-3-(N-methyl-C-phenylcarbonimidoyl)-1H-indol-2-ol
CID 175737815
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide
CID 135618663
N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride
CID 135451047
N-benzyl-2-methyl-1H-indole-5-carboxamide
CID 110695037
3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 137046546
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
CID 137046356
2-(4-amino-3,5-dichlorophenyl)-N-benzyl-3-hydroxy-4-oxo-1H-quinoline-6-carboxamide
CID 52912342
N-benzyl-3-[3-(dimethylamino)cyclobutyl]-1H-indole-5-carboxamide
CID 10617665
N-[2-hydroxy-3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-5-yl]methanesulfonamide
CID 135696693
N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide
CID 135530615
N-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carboxamide;hydrate;hydrochloride
CID 67923514

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide?
The IUPAC name of 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide (CID 137046457) is 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide?
The canonical SMILES for 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide is O=C(NCc1ccccc1)c1ccc2[nH]c(O)c(/C(=N/[C@H]3CN4CCC3CC4)c3ccccc3)c2c1.
What is the InChIKey of 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide?
The InChIKey is SNBQVNFMJPCCNW-DCQGRGEYSA-N. The full InChI is InChI=1S/C30H30N4O2/c35-29(31-18-20-7-3-1-4-8-20)23-11-12-25-24(17-23)27(30(36)33-25)28(22-9-5-2-6-10-22)32-26-19-34-15-13-21(26)14-16-34/h1-12,17,21,26,33,36H,13-16,18-19H2,(H,31,35)/b32-28+/t26-/m0/s1.
What are the key properties of 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide?
3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-C-phenylcarbonimidoyl]-N-benzyl-2-hydroxy-1H-indole-5-carboxamide is sourced from PubChem (CID 137046457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).