N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C23H20BrF2N3O2 — CID 118357839

IUPACN-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1cc(F)cc(F)c1)C1N=CC=CC1Br
InChIInChI=1S/C23H20BrF2N3O2/c24-19-2-1-5-27-23(19)21(8-13-6-15(25)10-16(26)7-13)29-22(31)9-14-12-28-20-4-3-17(30)11-18(14)20/h1-7,10-12,19,21,23,28,30H,8-9H2,(H,29,31)/t19?,21-,23?/m0/s1
InChIKeyHENFFADWSGBBPF-SWCONJRYSA-N
MW488.33 g/mol
LogP4.19
Rot. Bonds6

About N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 118357839) has the molecular formula C23H20BrF2N3O2 and a molecular weight of 488.33 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
PubChem CID118357839
Molecular FormulaC23H20BrF2N3O2
Molecular Weight488.33 g/mol
Exact Mass487.07
IUPAC NameN-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1cc(F)cc(F)c1)C1N=CC=CC1Br
InChIInChI=1S/C23H20BrF2N3O2/c24-19-2-1-5-27-23(19)21(8-13-6-15(25)10-16(26)7-13)29-22(31)9-14-12-28-20-4-3-17(30)11-18(14)20/h1-7,10-12,19,21,23,28,30H,8-9H2,(H,29,31)/t19?,21-,23?/m0/s1
InChIKeyHENFFADWSGBBPF-SWCONJRYSA-N
XLogP4.19
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 118357818
N-[1-(3-bromo-2-pyridinyl)-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 148787953
N-[(1R)-2-(3,5-difluorophenyl)-1-[1-(4-methoxyphenyl)imidazol-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 90281346
N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 162668901
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 71186908
N-[(1S)-2-(3,5-difluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 90281291
N-[2-(3-bromo-5-methyl-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 71185228
3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide
CID 71186874
4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
CID 71187007
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71185371
N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 78035792
2-(5-hydroxy-1H-indol-3-yl)-N-[2-phenyl-1-(3-phenyltriazol-4-yl)ethyl]acetamide
CID 90281276

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 118357839) is N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1cc(F)cc(F)c1)C1N=CC=CC1Br.
What is the InChIKey of N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The InChIKey is HENFFADWSGBBPF-SWCONJRYSA-N. The full InChI is InChI=1S/C23H20BrF2N3O2/c24-19-2-1-5-27-23(19)21(8-13-6-15(25)10-16(26)7-13)29-22(31)9-14-12-28-20-4-3-17(30)11-18(14)20/h1-7,10-12,19,21,23,28,30H,8-9H2,(H,29,31)/t19?,21-,23?/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 488.33 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromo-2,3-dihydropyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 118357839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).