3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile

C24H21FN4O2 — CID 176905342

IUPAC3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)CCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C24H21FN4O2/c25-17-2-3-18-23(12-17)31-28-24(18)16-5-8-29(9-6-16)10-7-22(30)20-14-27-21-4-1-15(13-26)11-19(20)21/h1-4,11-12,14,16,27H,5-10H2
InChIKeyNTVCDCKHGIJRQS-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.77
Rot. Bonds5

About 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile

3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile (PubChem CID 176905342) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile
PubChem CID176905342
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)CCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C24H21FN4O2/c25-17-2-3-18-23(12-17)31-28-24(18)16-5-8-29(9-6-16)10-7-22(30)20-14-27-21-4-1-15(13-26)11-19(20)21/h1-4,11-12,14,16,27H,5-10H2
InChIKeyNTVCDCKHGIJRQS-UHFFFAOYSA-N
XLogP4.77
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile with MolForge

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(3-methylisoxazol-5-yl)-1H-indole-7-carboxamide
CID 507858
Unii-HB82hzf849
CID 9866660
6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
6-Fluoro-3-[4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)butyl]-1,2-benzoxazole
CID 15646191
3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078389
3-{3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078390
5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 13078397
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)indol-1-yl]-N-hydroxyhexanamide
CID 141736086
6-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indol-1-yl]-N-hydroxyhexanamide
CID 141736087
7-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indol-1-yl]-N-hydroxyheptanamide
CID 141736089
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736090

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile (CID 176905342) is 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)CCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1.
What is the InChIKey of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile?
The InChIKey is NTVCDCKHGIJRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c25-17-2-3-18-23(12-17)31-28-24(18)16-5-8-29(9-6-16)10-7-22(30)20-14-27-21-4-1-15(13-26)11-19(20)21/h1-4,11-12,14,16,27H,5-10H2.
What are the key properties of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile?
3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile has a molecular weight of 416.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 176905342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).