3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole

C27H26N4O — CID 10180595

IUPAC3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole
SMILESc1ccc2cc(Cc3noc(-c4cn(CCN5CCCC5)c5ccccc45)n3)ccc2c1
InChIInChI=1S/C27H26N4O/c1-2-8-22-17-20(11-12-21(22)7-1)18-26-28-27(32-29-26)24-19-31(16-15-30-13-5-6-14-30)25-10-4-3-9-23(24)25/h1-4,7-12,17,19H,5-6,13-16,18H2
InChIKeyQWWNFUGRXCEBQM-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.53
Rot. Bonds6

About 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole

3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole (PubChem CID 10180595) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole
PubChem CID10180595
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole
SMILESc1ccc2cc(Cc3noc(-c4cn(CCN5CCCC5)c5ccccc45)n3)ccc2c1
InChIInChI=1S/C27H26N4O/c1-2-8-22-17-20(11-12-21(22)7-1)18-26-28-27(32-29-26)24-19-31(16-15-30-13-5-6-14-30)25-10-4-3-9-23(24)25/h1-4,7-12,17,19H,5-6,13-16,18H2
InChIKeyQWWNFUGRXCEBQM-UHFFFAOYSA-N
XLogP5.53
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole (CID 10180595) is 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole is c1ccc2cc(Cc3noc(-c4cn(CCN5CCCC5)c5ccccc45)n3)ccc2c1.
What is the InChIKey of 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole?
The InChIKey is QWWNFUGRXCEBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-2-8-22-17-20(11-12-21(22)7-1)18-26-28-27(32-29-26)24-19-31(16-15-30-13-5-6-14-30)25-10-4-3-9-23(24)25/h1-4,7-12,17,19H,5-6,13-16,18H2.
What are the key properties of 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole?
3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole has a molecular weight of 422.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 10180595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).