7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole

C24H23F3N6O3 — CID 11225797

IUPAC7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N6O3/c1-2-4-17-20(8-6-18-22(17)36-30-23(18)24(25,26)27)35-12-3-11-34-16-5-7-19-15(13-16)9-10-33(19)14-21-28-31-32-29-21/h5-10,13H,2-4,11-12,14H2,1H3,(H,28,29,31,32)
InChIKeyGVEKQMWTSBRZTD-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.16
Rot. Bonds10

About 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole

7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 11225797) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID11225797
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N6O3/c1-2-4-17-20(8-6-18-22(17)36-30-23(18)24(25,26)27)35-12-3-11-34-16-5-7-19-15(13-16)9-10-33(19)14-21-28-31-32-29-21/h5-10,13H,2-4,11-12,14H2,1H3,(H,28,29,31,32)
InChIKeyGVEKQMWTSBRZTD-UHFFFAOYSA-N
XLogP5.16
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole (CID 11225797) is 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole is CCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is GVEKQMWTSBRZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-2-4-17-20(8-6-18-22(17)36-30-23(18)24(25,26)27)35-12-3-11-34-16-5-7-19-15(13-16)9-10-33(19)14-21-28-31-32-29-21/h5-10,13H,2-4,11-12,14H2,1H3,(H,28,29,31,32).
What are the key properties of 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 500.48 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 11225797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).