3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide

C24H25FN4O2S — CID 4605800

IUPAC3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILESO=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3
InChIInChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
InChIKeyBJIPVHLRWSDKOS-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.91
Rot. Bonds4

About 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide

3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide (PubChem CID 4605800) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
PubChem CID4605800
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILESO=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3
InChIInChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
InChIKeyBJIPVHLRWSDKOS-UHFFFAOYSA-N
XLogP3.91
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The IUPAC name of 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide (CID 4605800) is 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide.
What is the SMILES notation for 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The canonical SMILES for 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide is O=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3.
What is the InChIKey of 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The InChIKey is BJIPVHLRWSDKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2.
What are the key properties of 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide has a molecular weight of 452.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2λ6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide is sourced from PubChem (CID 4605800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).