3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide

C22H20F3N3O3 — CID 163776370

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide
SMILESO=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C2OC2NC[C@H]1O
InChIInChI=1S/C22H20F3N3O3/c23-11-3-1-10(2-4-11)18-13(14-7-12(24)8-15(25)19(14)28-18)5-6-17(30)27-20-16(29)9-26-22-21(20)31-22/h1-4,7-8,16,20-22,26,28-29H,5-6,9H2,(H,27,30)/t16-,20+,21?,22?/m1/s1
InChIKeyMKVHMENLNVQUDT-TVVAXXBHSA-N
MW431.41 g/mol
LogP2.36
Rot. Bonds5

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide (PubChem CID 163776370) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide
PubChem CID163776370
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide
SMILESO=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C2OC2NC[C@H]1O
InChIInChI=1S/C22H20F3N3O3/c23-11-3-1-10(2-4-11)18-13(14-7-12(24)8-15(25)19(14)28-18)5-6-17(30)27-20-16(29)9-26-22-21(20)31-22/h1-4,7-8,16,20-22,26,28-29H,5-6,9H2,(H,27,30)/t16-,20+,21?,22?/m1/s1
InChIKeyMKVHMENLNVQUDT-TVVAXXBHSA-N
XLogP2.36
TPSA89.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
CID 170130880
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide
CID 166585788
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopropanecarboxamide
CID 166585688
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 166585616
4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
CID 154961012
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S,4S)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide;3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide;3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxopyrrolidin-3-yl]propanamide;[(3R,4S)-4-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]-5-oxopyrrolidin-3-yl] acetate
CID 158058997
3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 166585759
3-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopentane-1-carboxylic acid
CID 175447345
3-[5,7-difluoro-2-(3-fluorophenyl)-1H-indol-3-yl]-N-[[(3S,4S)-4-hydroxy-2-oxopyrrolidin-3-yl]methyl]propanamide
CID 153042625
N-[4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-yl]-5-methyl-2-methylidenepyrrolidin-3-amine
CID 154961746
(2S)-N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-6-oxopiperidine-2-carboxamide
CID 166586079

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide (CID 163776370) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide is O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C2OC2NC[C@H]1O.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide?
The InChIKey is MKVHMENLNVQUDT-TVVAXXBHSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-11-3-1-10(2-4-11)18-13(14-7-12(24)8-15(25)19(14)28-18)5-6-17(30)27-20-16(29)9-26-22-21(20)31-22/h1-4,7-8,16,20-22,26,28-29H,5-6,9H2,(H,27,30)/t16-,20+,21?,22?/m1/s1.
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide has a molecular weight of 431.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(4R,5S)-4-hydroxy-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]propanamide is sourced from PubChem (CID 163776370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).