(3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol

C25H28N4O4 — CID 59145457

IUPAC(3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CN5CC[C@H](O)C5)c4c3)no2)cc1OCC
InChIInChI=1S/C25H28N4O4/c1-3-31-22-8-6-17(12-23(22)32-4-2)25-27-24(28-33-25)16-5-7-21-20(11-16)18(13-26-21)14-29-10-9-19(30)15-29/h5-8,11-13,19,26,30H,3-4,9-10,14-15H2,1-2H3/t19-/m0/s1
InChIKeyCNFTUQKESMZCBV-IBGZPJMESA-N
MW448.52 g/mol
LogP4.25
Rot. Bonds8

About (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 59145457) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID59145457
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CN5CC[C@H](O)C5)c4c3)no2)cc1OCC
InChIInChI=1S/C25H28N4O4/c1-3-31-22-8-6-17(12-23(22)32-4-2)25-27-24(28-33-25)16-5-7-21-20(11-16)18(13-26-21)14-29-10-9-19(30)15-29/h5-8,11-13,19,26,30H,3-4,9-10,14-15H2,1-2H3/t19-/m0/s1
InChIKeyCNFTUQKESMZCBV-IBGZPJMESA-N
XLogP4.25
TPSA96.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol (CID 59145457) is (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol is CCOc1ccc(-c2nc(-c3ccc4[nH]cc(CN5CC[C@H](O)C5)c4c3)no2)cc1OCC.
What is the InChIKey of (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is CNFTUQKESMZCBV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-31-22-8-6-17(12-23(22)32-4-2)25-27-24(28-33-25)16-5-7-21-20(11-16)18(13-26-21)14-29-10-9-19(30)15-29/h5-8,11-13,19,26,30H,3-4,9-10,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 448.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 59145457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).