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

C25H23N3O2S — CID 15646686

IUPAC3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H23N3O2S/c29-31(30)24-10-4-6-19-5-3-9-23(25(19)24)28(31)16-15-27-13-11-18(12-14-27)21-17-26-22-8-2-1-7-20(21)22/h1-11,17,26H,12-16H2
InChIKeyZSUPXNKHJARQNU-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.62
Rot. Bonds4

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

3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15646686) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15646686
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H23N3O2S/c29-31(30)24-10-4-6-19-5-3-9-23(25(19)24)28(31)16-15-27-13-11-18(12-14-27)21-17-26-22-8-2-1-7-20(21)22/h1-11,17,26H,12-16H2
InChIKeyZSUPXNKHJARQNU-UHFFFAOYSA-N
XLogP4.62
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15646686) is 3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is ZSUPXNKHJARQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c29-31(30)24-10-4-6-19-5-3-9-23(25(19)24)28(31)16-15-27-13-11-18(12-14-27)21-17-26-22-8-2-1-7-20(21)22/h1-11,17,26H,12-16H2.
What are the key properties of 3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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 429.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-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 15646686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).