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

C28H31N3O2S — CID 58968046

IUPAC[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C28H31N3O2S/c1-33-24-8-4-6-21-22(27(32)19-10-11-19)18-31(26(21)24)15-5-14-30-16-12-20(13-17-30)28-29-23-7-2-3-9-25(23)34-28/h2-4,6-9,18-20H,5,10-17H2,1H3
InChIKeyDQRRLTWBXKJBDB-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.12
Rot. Bonds8

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

[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone (PubChem CID 58968046) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
PubChem CID58968046
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C28H31N3O2S/c1-33-24-8-4-6-21-22(27(32)19-10-11-19)18-31(26(21)24)15-5-14-30-16-12-20(13-17-30)28-29-23-7-2-3-9-25(23)34-28/h2-4,6-9,18-20H,5,10-17H2,1H3
InChIKeyDQRRLTWBXKJBDB-UHFFFAOYSA-N
XLogP6.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone (CID 58968046) is [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone is COc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12.
What is the InChIKey of [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The InChIKey is DQRRLTWBXKJBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-33-24-8-4-6-21-22(27(32)19-10-11-19)18-31(26(21)24)15-5-14-30-16-12-20(13-17-30)28-29-23-7-2-3-9-25(23)34-28/h2-4,6-9,18-20H,5,10-17H2,1H3.
What are the key properties of [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone has a molecular weight of 473.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 58968046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).