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

C25H29N3O2 — CID 13078393

IUPAC5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1ccc2onc(C3CCN(CCCc4c(C)[nH]c5ccccc45)CC3)c2c1
InChIInChI=1S/C25H29N3O2/c1-17-20(21-6-3-4-8-23(21)26-17)7-5-13-28-14-11-18(12-15-28)25-22-16-19(29-2)9-10-24(22)30-27-25/h3-4,6,8-10,16,18,26H,5,7,11-15H2,1-2H3
InChIKeySAHPZKZTWUZUHU-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.44
Rot. Bonds6

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

5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 13078393) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID13078393
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1ccc2onc(C3CCN(CCCc4c(C)[nH]c5ccccc45)CC3)c2c1
InChIInChI=1S/C25H29N3O2/c1-17-20(21-6-3-4-8-23(21)26-17)7-5-13-28-14-11-18(12-15-28)25-22-16-19(29-2)9-10-24(22)30-27-25/h3-4,6,8-10,16,18,26H,5,7,11-15H2,1-2H3
InChIKeySAHPZKZTWUZUHU-UHFFFAOYSA-N
XLogP5.44
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 13078393) is 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is COc1ccc2onc(C3CCN(CCCc4c(C)[nH]c5ccccc45)CC3)c2c1.
What is the InChIKey of 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is SAHPZKZTWUZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17-20(21-6-3-4-8-23(21)26-17)7-5-13-28-14-11-18(12-15-28)25-22-16-19(29-2)9-10-24(22)30-27-25/h3-4,6,8-10,16,18,26H,5,7,11-15H2,1-2H3.
What are the key properties of 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 403.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 13078393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).