5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole

C27H25N5O — CID 135810281

IUPAC5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(CN2CCC(c3cccc4[nH]c(-c5nc(Cc6cccnc6)no5)cc34)C2)cc1
InChIInChI=1S/C27H25N5O/c1-2-6-19(7-3-1)17-32-13-11-21(18-32)22-9-4-10-24-23(22)15-25(29-24)27-30-26(31-33-27)14-20-8-5-12-28-16-20/h1-10,12,15-16,21,29H,11,13-14,17-18H2
InChIKeyDRNIJZKEKDBAGA-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.19
Rot. Bonds6

About 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole

5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 135810281) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID135810281
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(CN2CCC(c3cccc4[nH]c(-c5nc(Cc6cccnc6)no5)cc34)C2)cc1
InChIInChI=1S/C27H25N5O/c1-2-6-19(7-3-1)17-32-13-11-21(18-32)22-9-4-10-24-23(22)15-25(29-24)27-30-26(31-33-27)14-20-8-5-12-28-16-20/h1-10,12,15-16,21,29H,11,13-14,17-18H2
InChIKeyDRNIJZKEKDBAGA-UHFFFAOYSA-N
XLogP5.19
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole (CID 135810281) is 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole is c1ccc(CN2CCC(c3cccc4[nH]c(-c5nc(Cc6cccnc6)no5)cc34)C2)cc1.
What is the InChIKey of 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is DRNIJZKEKDBAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-2-6-19(7-3-1)17-32-13-11-21(18-32)22-9-4-10-24-23(22)15-25(29-24)27-30-26(31-33-27)14-20-8-5-12-28-16-20/h1-10,12,15-16,21,29H,11,13-14,17-18H2.
What are the key properties of 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole?
5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 435.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 135810281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).