4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole

C24H22ClN5O2 — CID 140524398

IUPAC4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole
SMILESClC(Oc1ccc(CCCCn2ccnn2)cc1)c1coc(-c2cc3ccccc3[nH]2)n1
InChIInChI=1S/C24H22ClN5O2/c25-23(22-16-31-24(28-22)21-15-18-6-1-2-7-20(18)27-21)32-19-10-8-17(9-11-19)5-3-4-13-30-14-12-26-29-30/h1-2,6-12,14-16,23,27H,3-5,13H2
InChIKeyFEGBMFIWCSIPJP-UHFFFAOYSA-N
MW447.93 g/mol
LogP5.75
Rot. Bonds9

About 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole

4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole (PubChem CID 140524398) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole
PubChem CID140524398
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole
SMILESClC(Oc1ccc(CCCCn2ccnn2)cc1)c1coc(-c2cc3ccccc3[nH]2)n1
InChIInChI=1S/C24H22ClN5O2/c25-23(22-16-31-24(28-22)21-15-18-6-1-2-7-20(18)27-21)32-19-10-8-17(9-11-19)5-3-4-13-30-14-12-26-29-30/h1-2,6-12,14-16,23,27H,3-5,13H2
InChIKeyFEGBMFIWCSIPJP-UHFFFAOYSA-N
XLogP5.75
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
The IUPAC name of 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole (CID 140524398) is 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
The canonical SMILES for 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole is ClC(Oc1ccc(CCCCn2ccnn2)cc1)c1coc(-c2cc3ccccc3[nH]2)n1.
What is the InChIKey of 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
The InChIKey is FEGBMFIWCSIPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-23(22-16-31-24(28-22)21-15-18-6-1-2-7-20(18)27-21)32-19-10-8-17(9-11-19)5-3-4-13-30-14-12-26-29-30/h1-2,6-12,14-16,23,27H,3-5,13H2.
What are the key properties of 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole has a molecular weight of 447.93 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole is sourced from PubChem (CID 140524398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).