5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C30H27N5O2 — CID 58344599

IUPAC5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCC3=Nc4ccccc4C3)no2)cc1C#N
InChIInChI=1S/C30H27N5O2/c1-18(2)36-28-13-10-20(14-21(28)16-31)30-34-29(35-37-30)25-8-5-7-24-23(25)11-12-27(24)32-17-22-15-19-6-3-4-9-26(19)33-22/h3-10,13-14,18,27,32H,11-12,15,17H2,1-2H3/t27-/m0/s1
InChIKeyGXHAHAPJXCXZTQ-MHZLTWQESA-N
MW489.58 g/mol
LogP5.97
Rot. Bonds7

About 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 58344599) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID58344599
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCC3=Nc4ccccc4C3)no2)cc1C#N
InChIInChI=1S/C30H27N5O2/c1-18(2)36-28-13-10-20(14-21(28)16-31)30-34-29(35-37-30)25-8-5-7-24-23(25)11-12-27(24)32-17-22-15-19-6-3-4-9-26(19)33-22/h3-10,13-14,18,27,32H,11-12,15,17H2,1-2H3/t27-/m0/s1
InChIKeyGXHAHAPJXCXZTQ-MHZLTWQESA-N
XLogP5.97
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

Ozanimod
CID 52938427
3-((4-(5-(3-Cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)propanoic acid
CID 50911934
Ozanimod Hydrochloride
CID 91618104
RP-101075
CID 52938426
Unii-Z80293urpv
CID 25110515
2-propan-2-yloxy-5-[3-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 44128662
2-propan-2-yloxy-5-[3-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 44128745
2-propan-2-yloxy-5-[3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 44128905
2-[(1-Methylethyl)oxy]-5-[3-(1,2,3,4-tetrahydro-6-isoquinolinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 57505996
5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938052
5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938054
N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyethanesulfonamide
CID 52938055

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 58344599) is 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCC3=Nc4ccccc4C3)no2)cc1C#N.
What is the InChIKey of 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is GXHAHAPJXCXZTQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27N5O2/c1-18(2)36-28-13-10-20(14-21(28)16-31)30-34-29(35-37-30)25-8-5-7-24-23(25)11-12-27(24)32-17-22-15-19-6-3-4-9-26(19)33-22/h3-10,13-14,18,27,32H,11-12,15,17H2,1-2H3/t27-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 489.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-(3H-indol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58344599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).