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

C27H27N3O2S — CID 15646687

IUPAC3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H27N3O2S/c31-33(32)26-12-6-8-21-7-5-11-25(27(21)26)30(33)16-4-3-15-29-17-13-20(14-18-29)23-19-28-24-10-2-1-9-22(23)24/h1-2,5-13,19,28H,3-4,14-18H2
InChIKeyUBXASEWIPOFEEF-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.40
Rot. Bonds6

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

3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15646687) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15646687
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H27N3O2S/c31-33(32)26-12-6-8-21-7-5-11-25(27(21)26)30(33)16-4-3-15-29-17-13-20(14-18-29)23-19-28-24-10-2-1-9-22(23)24/h1-2,5-13,19,28H,3-4,14-18H2
InChIKeyUBXASEWIPOFEEF-UHFFFAOYSA-N
XLogP5.40
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15646687) is 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is UBXASEWIPOFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c31-33(32)26-12-6-8-21-7-5-11-25(27(21)26)30(33)16-4-3-15-29-17-13-20(14-18-29)23-19-28-24-10-2-1-9-22(23)24/h1-2,5-13,19,28H,3-4,14-18H2.
What are the key properties of 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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 457.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-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 15646687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).