5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C25H28N6O3 — CID 155337042

IUPAC5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@]3(N)CCN(CCO)[C@]43N)no2)cc1C#N
InChIInChI=1S/C25H28N6O3/c1-15(2)33-21-7-6-16(12-17(21)14-26)23-29-22(30-34-23)18-4-3-5-20-19(18)13-24(27)8-9-31(10-11-32)25(20,24)28/h3-7,12,15,32H,8-11,13,27-28H2,1-2H3/t24-,25-/m1/s1
InChIKeyWGABCMVLRWQHDE-JWQCQUIFSA-N
MW460.54 g/mol
LogP2.13
Rot. Bonds6

About 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 155337042) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID155337042
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@]3(N)CCN(CCO)[C@]43N)no2)cc1C#N
InChIInChI=1S/C25H28N6O3/c1-15(2)33-21-7-6-16(12-17(21)14-26)23-29-22(30-34-23)18-4-3-5-20-19(18)13-24(27)8-9-31(10-11-32)25(20,24)28/h3-7,12,15,32H,8-11,13,27-28H2,1-2H3/t24-,25-/m1/s1
InChIKeyWGABCMVLRWQHDE-JWQCQUIFSA-N
XLogP2.13
TPSA147.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 156868777
5-[3-[(1R)-1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,5'-piperidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,5'-piperidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(5R)-1'-(2-hydroxyethyl)-2'-oxospiro[7,8-dihydro-6H-naphthalene-5,4'-pyrrolidine]-1-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(5S)-1'-(2-hydroxyethyl)-2'-oxospiro[7,8-dihydro-6H-naphthalene-5,4'-pyrrolidine]-1-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1'-(2-hydroxyethyl)spiro[2,3-dihydroindene-1,3'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1R)-1'-(2-hydroxyethyl)spiro[2,3-dihydroindene-1,3'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 158228696
5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52939528
4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid
CID 167296506
5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284625
5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide
CID 144841117
2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane
CID 144841027
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 166761231
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
CID 138703316
ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
CID 67289199

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 155337042) is 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@]3(N)CCN(CCO)[C@]43N)no2)cc1C#N.
What is the InChIKey of 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is WGABCMVLRWQHDE-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-15(2)33-21-7-6-16(12-17(21)14-26)23-29-22(30-34-23)18-4-3-5-20-19(18)13-24(27)8-9-31(10-11-32)25(20,24)28/h3-7,12,15,32H,8-11,13,27-28H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 460.54 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 155337042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).