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

C24H27N3O — CID 13078389

IUPAC3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C24H27N3O/c1-17-19(20-7-2-4-10-22(20)25-17)9-6-14-27-15-12-18(13-16-27)24-21-8-3-5-11-23(21)28-26-24/h2-5,7-8,10-11,18,25H,6,9,12-16H2,1H3
InChIKeyCXXRRYAUMLWNFU-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.43
Rot. Bonds5

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

3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 13078389) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID13078389
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C24H27N3O/c1-17-19(20-7-2-4-10-22(20)25-17)9-6-14-27-15-12-18(13-16-27)24-21-8-3-5-11-23(21)28-26-24/h2-5,7-8,10-11,18,25H,6,9,12-16H2,1H3
InChIKeyCXXRRYAUMLWNFU-UHFFFAOYSA-N
XLogP5.43
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.43
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 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 13078389) is 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is Cc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccccc23)CC1.
What is the InChIKey of 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is CXXRRYAUMLWNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-17-19(20-7-2-4-10-22(20)25-17)9-6-14-27-15-12-18(13-16-27)24-21-8-3-5-11-23(21)28-26-24/h2-5,7-8,10-11,18,25H,6,9,12-16H2,1H3.
What are the key properties of 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 373.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 13078389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).