(10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C22H24N4O4S — CID 86267354

IUPAC(10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1
InChIInChI=1S/C22H24N4O4S/c1-31(27,28)22(7-3-8-22)19-18-21(26-10-11-29-12-14(26)13-30-18)25-20(24-19)16-4-2-5-17-15(16)6-9-23-17/h2,4-6,9,14,23H,3,7-8,10-13H2,1H3/t14-/m0/s1
InChIKeyNDYOJOJVRPSYOA-AWEZNQCLSA-N
MW440.53 g/mol
LogP2.65
Rot. Bonds3

About (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86267354) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86267354
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1
InChIInChI=1S/C22H24N4O4S/c1-31(27,28)22(7-3-8-22)19-18-21(26-10-11-29-12-14(26)13-30-18)25-20(24-19)16-4-2-5-17-15(16)6-9-23-17/h2,4-6,9,14,23H,3,7-8,10-13H2,1H3/t14-/m0/s1
InChIKeyNDYOJOJVRPSYOA-AWEZNQCLSA-N
XLogP2.65
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
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 (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86267354) is (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1.
What is the InChIKey of (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is NDYOJOJVRPSYOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-31(27,28)22(7-3-8-22)19-18-21(26-10-11-29-12-14(26)13-30-18)25-20(24-19)16-4-2-5-17-15(16)6-9-23-17/h2,4-6,9,14,23H,3,7-8,10-13H2,1H3/t14-/m0/s1.
What are the key properties of (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 440.53 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86267354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).