N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide

C21H17BrN4O3 — CID 166273225

IUPACN-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3cc4cc(Br)ccc4[nH]3)no2)c1)C1CCCO1
InChIInChI=1S/C21H17BrN4O3/c22-14-6-7-16-13(9-14)11-17(24-16)19-25-21(29-26-19)12-3-1-4-15(10-12)23-20(27)18-5-2-8-28-18/h1,3-4,6-7,9-11,18,24H,2,5,8H2,(H,23,27)
InChIKeyDACKJAZXRBAUCY-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.76
Rot. Bonds4

About N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide

N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide (PubChem CID 166273225) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide
PubChem CID166273225
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3cc4cc(Br)ccc4[nH]3)no2)c1)C1CCCO1
InChIInChI=1S/C21H17BrN4O3/c22-14-6-7-16-13(9-14)11-17(24-16)19-25-21(29-26-19)12-3-1-4-15(10-12)23-20(27)18-5-2-8-28-18/h1,3-4,6-7,9-11,18,24H,2,5,8H2,(H,23,27)
InChIKeyDACKJAZXRBAUCY-UHFFFAOYSA-N
XLogP4.76
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]oxolane-2-carboxamide
CID 45153659
N-[3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120852128
N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]oxolane-2-carboxamide
CID 2961612
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
(2R)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]oxolane-2-carboxamide
CID 27234711
N-[3-(6-benzoyl-1H-benzimidazol-2-yl)phenyl]oxolane-2-carboxamide
CID 2960902
(2S)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
CID 7379449
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
CID 2976279
(2R)-N-[3-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide
CID 38324677
(2S)-N-[3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]oxolane-2-carboxamide
CID 9323003
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
N-(3-iodophenyl)oxolane-2-carboxamide
CID 42904469

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide (CID 166273225) is N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide is O=C(Nc1cccc(-c2nc(-c3cc4cc(Br)ccc4[nH]3)no2)c1)C1CCCO1.
What is the InChIKey of N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide?
The InChIKey is DACKJAZXRBAUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c22-14-6-7-16-13(9-14)11-17(24-16)19-25-21(29-26-19)12-3-1-4-15(10-12)23-20(27)18-5-2-8-28-18/h1,3-4,6-7,9-11,18,24H,2,5,8H2,(H,23,27).
What are the key properties of N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide?
N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide has a molecular weight of 453.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 166273225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).