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

C24H27N3O2 — CID 13078395

IUPAC3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol
SMILESCc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccc(O)cc23)CC1
InChIInChI=1S/C24H27N3O2/c1-16-19(20-5-2-3-7-22(20)25-16)6-4-12-27-13-10-17(11-14-27)24-21-15-18(28)8-9-23(21)29-26-24/h2-3,5,7-9,15,17,25,28H,4,6,10-14H2,1H3
InChIKeyQAWNEOSHBXWEOF-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.14
Rot. Bonds5

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

3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol (PubChem CID 13078395) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol.

Molecular Properties

Compound Name3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol
PubChem CID13078395
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol
SMILESCc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccc(O)cc23)CC1
InChIInChI=1S/C24H27N3O2/c1-16-19(20-5-2-3-7-22(20)25-16)6-4-12-27-13-10-17(11-14-27)24-21-15-18(28)8-9-23(21)29-26-24/h2-3,5,7-9,15,17,25,28H,4,6,10-14H2,1H3
InChIKeyQAWNEOSHBXWEOF-UHFFFAOYSA-N
XLogP5.14
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
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 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol?
The IUPAC name of 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol (CID 13078395) is 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol.
What is the SMILES notation for 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol?
The canonical SMILES for 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol is Cc1[nH]c2ccccc2c1CCCN1CCC(c2noc3ccc(O)cc23)CC1.
What is the InChIKey of 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol?
The InChIKey is QAWNEOSHBXWEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-16-19(20-5-2-3-7-22(20)25-16)6-4-12-27-13-10-17(11-14-27)24-21-15-18(28)8-9-23(21)29-26-24/h2-3,5,7-9,15,17,25,28H,4,6,10-14H2,1H3.
What are the key properties of 3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol?
3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazol-5-ol has a molecular weight of 389.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-benzoxazol-5-ol is sourced from PubChem (CID 13078395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).