methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate

C25H26FN3O3 — CID 46830414

IUPACmethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C25H26FN3O3/c1-31-25(30)19-4-3-17-9-14-29(22(17)15-19)11-2-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)32-27-24/h3-6,9,14-16,18H,2,7-8,10-13H2,1H3
InChIKeyIMHVZNDCYZIXER-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.98
Rot. Bonds6

About methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate

methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate (PubChem CID 46830414) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate
PubChem CID46830414
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Namemethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C25H26FN3O3/c1-31-25(30)19-4-3-17-9-14-29(22(17)15-19)11-2-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)32-27-24/h3-6,9,14-16,18H,2,7-8,10-13H2,1H3
InChIKeyIMHVZNDCYZIXER-UHFFFAOYSA-N
XLogP4.98
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate with MolForge

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
6-[4-[[5-Cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
CID 162645977
6-[4-[[5-Cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
CID 162677188
4-(1-Benzylindol-6-yl)-3,5-dimethyl-1,2-oxazole
CID 156790239
N-(3,4-Difluorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762407
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
US10112941, Example 15
CID 137529517
US10112941, Example 16
CID 137529518
US10112941, Example 48
CID 137529545

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
The IUPAC name of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate (CID 46830414) is methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate is COC(=O)c1ccc2ccn(CCCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1.
What is the InChIKey of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
The InChIKey is IMHVZNDCYZIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-31-25(30)19-4-3-17-9-14-29(22(17)15-19)11-2-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)32-27-24/h3-6,9,14-16,18H,2,7-8,10-13H2,1H3.
What are the key properties of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate is sourced from PubChem (CID 46830414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).