2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H23ClFN3O4 — CID 77462478

IUPAC2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2cc(O)ccc12
InChIInChI=1S/C25H23ClFN3O4/c1-13(31)18-11-29(21-9-16(32)5-6-17(18)21)12-23(33)30-20-7-15(20)8-22(30)25(34)28-10-14-3-2-4-19(26)24(14)27/h2-6,9,11,15,20,22,32H,7-8,10,12H2,1H3,(H,28,34)
InChIKeyFHNOIFDKTULVDI-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 77462478) has the molecular formula C25H23ClFN3O4 and a molecular weight of 483.93 g/mol. Its IUPAC name is 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID77462478
Molecular FormulaC25H23ClFN3O4
Molecular Weight483.93 g/mol
Exact Mass483.14
IUPAC Name2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2cc(O)ccc12
InChIInChI=1S/C25H23ClFN3O4/c1-13(31)18-11-29(21-9-16(32)5-6-17(18)21)12-23(33)30-20-7-15(20)8-22(30)25(34)28-10-14-3-2-4-19(26)24(14)27/h2-6,9,11,15,20,22,32H,7-8,10,12H2,1H3,(H,28,34)
InChIKeyFHNOIFDKTULVDI-UHFFFAOYSA-N
XLogP3.65
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperidin-1-yl)-1-(6-hydroxy-1H-indol-3-yl)ethanone
CID 56835060
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-(3-chlorophenyl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60170689
2-(5-chloro-1H-indol-3-yl)-N-[(4-hydroxyphenyl)methyl]-2-oxoacetamide
CID 10830167
6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-3-carboxamide
CID 24823115
2-[1-(4-chloro-3-hydroxyphenyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 46227978
1-(4-benzylpiperidin-1-yl)-2-(6-hydroxy-1H-indol-3-yl)ethane-1,2-dione
CID 56835061
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-(6-hydroxy-1H-indol-3-yl)ethane-1,2-dione
CID 76310097
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-(6-hydroxy-1H-indol-3-yl)ethanone
CID 76324686
(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57519913
N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 59762294
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-phenylmethoxyindole-3-carboxamide
CID 68283015
(1R,3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 77462478) is 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2cc(O)ccc12.
What is the InChIKey of 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is FHNOIFDKTULVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O4/c1-13(31)18-11-29(21-9-16(32)5-6-17(18)21)12-23(33)30-20-7-15(20)8-22(30)25(34)28-10-14-3-2-4-19(26)24(14)27/h2-6,9,11,15,20,22,32H,7-8,10,12H2,1H3,(H,28,34).
What are the key properties of 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 483.93 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 77462478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).