1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone

C26H29N3O2S — CID 23642094

IUPAC1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C26H29N3O2S/c1-18(30)21-17-29(25-20(21)7-5-9-23(25)31-2)14-6-13-28-15-11-19(12-16-28)26-27-22-8-3-4-10-24(22)32-26/h3-5,7-10,17,19H,6,11-16H2,1-2H3
InChIKeyXEJKMLMGQMFYQL-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.73
Rot. Bonds7

About 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone (PubChem CID 23642094) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
PubChem CID23642094
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C26H29N3O2S/c1-18(30)21-17-29(25-20(21)7-5-9-23(25)31-2)14-6-13-28-15-11-19(12-16-28)26-27-22-8-3-4-10-24(22)32-26/h3-5,7-10,17,19H,6,11-16H2,1-2H3
InChIKeyXEJKMLMGQMFYQL-UHFFFAOYSA-N
XLogP5.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone (CID 23642094) is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone is COc1cccc2c(C(C)=O)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12.
What is the InChIKey of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The InChIKey is XEJKMLMGQMFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-18(30)21-17-29(25-20(21)7-5-9-23(25)31-2)14-6-13-28-15-11-19(12-16-28)26-27-22-8-3-4-10-24(22)32-26/h3-5,7-10,17,19H,6,11-16H2,1-2H3.
What are the key properties of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone has a molecular weight of 447.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone is sourced from PubChem (CID 23642094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).