2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide

C22H24N4O4S — CID 86269204

IUPAC2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide
SMILESCC1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCCS1(=O)=O
InChIInChI=1S/C22H24N4O4S/c1-22(7-3-11-31(22,27)28)19-18-21(26-9-10-29-12-14(26)13-30-18)25-20(24-19)16-4-2-5-17-15(16)6-8-23-17/h2,4-6,8,14,23H,3,7,9-13H2,1H3
InChIKeyLZNGOOULYXPJBO-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.65
Rot. Bonds2

About 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide

2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide (PubChem CID 86269204) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide
PubChem CID86269204
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide
SMILESCC1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCCS1(=O)=O
InChIInChI=1S/C22H24N4O4S/c1-22(7-3-11-31(22,27)28)19-18-21(26-9-10-29-12-14(26)13-30-18)25-20(24-19)16-4-2-5-17-15(16)6-8-23-17/h2,4-6,8,14,23H,3,7,9-13H2,1H3
InChIKeyLZNGOOULYXPJBO-UHFFFAOYSA-N
XLogP2.65
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide?
The IUPAC name of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide (CID 86269204) is 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide.
What is the SMILES notation for 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide?
The canonical SMILES for 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide is CC1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCCS1(=O)=O.
What is the InChIKey of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide?
The InChIKey is LZNGOOULYXPJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-22(7-3-11-31(22,27)28)19-18-21(26-9-10-29-12-14(26)13-30-18)25-20(24-19)16-4-2-5-17-15(16)6-8-23-17/h2,4-6,8,14,23H,3,7,9-13H2,1H3.
What are the key properties of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide?
2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide has a molecular weight of 440.53 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-2-methylthiolane 1,1-dioxide is sourced from PubChem (CID 86269204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).