3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one

C24H28FN3O2 — CID 10431639

IUPAC3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C24H28FN3O2/c1-3-18-14(2)26-20-10-15(11-21(29)23(18)20)13-28-8-6-16(7-9-28)24-19-5-4-17(25)12-22(19)30-27-24/h4-5,12,15-16,26H,3,6-11,13H2,1-2H3
InChIKeyWIEKNCZMEBFLFB-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.79
Rot. Bonds4

About 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one

3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 10431639) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID10431639
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C24H28FN3O2/c1-3-18-14(2)26-20-10-15(11-21(29)23(18)20)13-28-8-6-16(7-9-28)24-19-5-4-17(25)12-22(19)30-27-24/h4-5,12,15-16,26H,3,6-11,13H2,1-2H3
InChIKeyWIEKNCZMEBFLFB-UHFFFAOYSA-N
XLogP4.79
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one (CID 10431639) is 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one is CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2.
What is the InChIKey of 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is WIEKNCZMEBFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-3-18-14(2)26-20-10-15(11-21(29)23(18)20)13-28-8-6-16(7-9-28)24-19-5-4-17(25)12-22(19)30-27-24/h4-5,12,15-16,26H,3,6-11,13H2,1-2H3.
What are the key properties of 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 409.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 10431639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).