5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole

C24H26FN3O — CID 13078397

IUPAC5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H26FN3O/c1-16-19(20-5-2-3-7-22(20)26-16)6-4-12-28-13-10-17(11-14-28)24-21-15-18(25)8-9-23(21)29-27-24/h2-3,5,7-9,15,17,26H,4,6,10-14H2,1H3
InChIKeyGCEAGUQGMMAULH-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.57
Rot. Bonds5

About 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole

5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 13078397) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID13078397
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H26FN3O/c1-16-19(20-5-2-3-7-22(20)26-16)6-4-12-28-13-10-17(11-14-28)24-21-15-18(25)8-9-23(21)29-27-24/h2-3,5,7-9,15,17,26H,4,6,10-14H2,1H3
InChIKeyGCEAGUQGMMAULH-UHFFFAOYSA-N
XLogP5.57
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 13078397) is 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is Cc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccc(F)cc23)CC1.
What is the InChIKey of 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is GCEAGUQGMMAULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-16-19(20-5-2-3-7-22(20)26-16)6-4-12-28-13-10-17(11-14-28)24-21-15-18(25)8-9-23(21)29-27-24/h2-3,5,7-9,15,17,26H,4,6,10-14H2,1H3.
What are the key properties of 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 391.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 13078397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).