3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C26H27N3O2S — CID 15646688

IUPAC3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H27N3O2S/c30-32(31)25-11-4-7-20-6-3-10-24(26(20)25)29(32)15-5-14-28-16-12-19(13-17-28)22-18-27-23-9-2-1-8-21(22)23/h1-4,6-11,18-19,27H,5,12-17H2
InChIKeyZTDOROPEEBAJPY-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.10
Rot. Bonds5

About 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15646688) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15646688
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H27N3O2S/c30-32(31)25-11-4-7-20-6-3-10-24(26(20)25)29(32)15-5-14-28-16-12-19(13-17-28)22-18-27-23-9-2-1-8-21(22)23/h1-4,6-11,18-19,27H,5,12-17H2
InChIKeyZTDOROPEEBAJPY-UHFFFAOYSA-N
XLogP5.10
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15646688) is 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is ZTDOROPEEBAJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c30-32(31)25-11-4-7-20-6-3-10-24(26(20)25)29(32)15-5-14-28-16-12-19(13-17-28)22-18-27-23-9-2-1-8-21(22)23/h1-4,6-11,18-19,27H,5,12-17H2.
What are the key properties of 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 445.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 15646688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).