12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole

C27H34N2S — CID 11661695

IUPAC12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
SMILESc1ccc2c(c1)SCCc1c-2n(CCCCCCN2CCCCC2)c2ccccc12
InChIInChI=1S/C27H34N2S/c1(8-17-28-18-9-3-10-19-28)2-11-20-29-25-14-6-4-12-22(25)23-16-21-30-26-15-7-5-13-24(26)27(23)29/h4-7,12-15H,1-3,8-11,16-21H2
InChIKeyWXHMGIPWTRAKMK-UHFFFAOYSA-N
MW418.65 g/mol
LogP7.00
Rot. Bonds7

About 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole

12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole (PubChem CID 11661695) has the molecular formula C27H34N2S and a molecular weight of 418.65 g/mol. Its IUPAC name is 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole.

Molecular Properties

Compound Name12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
PubChem CID11661695
Molecular FormulaC27H34N2S
Molecular Weight418.65 g/mol
Exact Mass418.24
IUPAC Name12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
SMILESc1ccc2c(c1)SCCc1c-2n(CCCCCCN2CCCCC2)c2ccccc12
InChIInChI=1S/C27H34N2S/c1(8-17-28-18-9-3-10-19-28)2-11-20-29-25-14-6-4-12-22(25)23-16-21-30-26-15-7-5-13-24(26)27(23)29/h4-7,12-15H,1-3,8-11,16-21H2
InChIKeyWXHMGIPWTRAKMK-UHFFFAOYSA-N
XLogP7.00
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The IUPAC name of 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole (CID 11661695) is 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole.
What is the SMILES notation for 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The canonical SMILES for 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole is c1ccc2c(c1)SCCc1c-2n(CCCCCCN2CCCCC2)c2ccccc12.
What is the InChIKey of 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The InChIKey is WXHMGIPWTRAKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2S/c1(8-17-28-18-9-3-10-19-28)2-11-20-29-25-14-6-4-12-22(25)23-16-21-30-26-15-7-5-13-24(26)27(23)29/h4-7,12-15H,1-3,8-11,16-21H2.
What are the key properties of 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole has a molecular weight of 418.65 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-piperidin-1-ylhexyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole is sourced from PubChem (CID 11661695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).