[1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

C31H31N3O2S — CID 16220192

IUPAC[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOC1=CC=CC2=C1N(C=C2C(=O)C3=CC=CC=C3)CCCN4CCC(CC4)C5=NC6=CC=CC=C6S5
InChIInChI=1S/C31H31N3O2S/c1-36-27-13-7-11-24-25(30(35)22-9-3-2-4-10-22)21-34(29(24)27)18-8-17-33-19-15-23(16-20-33)31-32-26-12-5-6-14-28(26)37-31/h2-7,9-14,21,23H,8,15-20H2,1H3
InChIKeyKSDZNJPKASTMJV-UHFFFAOYSA-N
MW509.70 g/mol
LogP6.40
Rot. Bonds8

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

[1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (PubChem CID 16220192) has the molecular formula C31H31N3O2S and a molecular weight of 509.70 g/mol. Its IUPAC name is [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
PubChem CID16220192
Molecular FormulaC31H31N3O2S
Molecular Weight509.70 g/mol
Exact Mass509.21
IUPAC Name[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOC1=CC=CC2=C1N(C=C2C(=O)C3=CC=CC=C3)CCCN4CCC(CC4)C5=NC6=CC=CC=C6S5
InChIInChI=1S/C31H31N3O2S/c1-36-27-13-7-11-24-25(30(35)22-9-3-2-4-10-22)21-34(29(24)27)18-8-17-33-19-15-23(16-20-33)31-32-26-12-5-6-14-28(26)37-31/h2-7,9-14,21,23H,8,15-20H2,1H3
InChIKeyKSDZNJPKASTMJV-UHFFFAOYSA-N
XLogP6.40
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity753

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-phenylmethanone?
The IUPAC name of [1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (CID 16220192) is [1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is COC1=CC=CC2=C1N(C=C2C(=O)C3=CC=CC=C3)CCCN4CCC(CC4)C5=NC6=CC=CC=C6S5.
What is the InChIKey of [1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The InChIKey is KSDZNJPKASTMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-36-27-13-7-11-24-25(30(35)22-9-3-2-4-10-22)21-34(29(24)27)18-8-17-33-19-15-23(16-20-33)31-32-26-12-5-6-14-28(26)37-31/h2-7,9-14,21,23H,8,15-20H2,1H3.
What are the key properties of [1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
[1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone has a molecular weight of 509.70 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-phenylmethanone is sourced from PubChem (CID 16220192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).