4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide

C23H26N4O4S — CID 163726126

IUPAC4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide
SMILESCc1cc2c(-c3nc(C4=S(C)(=O)CCOC4)c4c(n3)N3CCOCC3CO4)cccc2[nH]1
InChIInChI=1S/C23H26N4O4S/c1-14-10-17-16(4-3-5-18(17)24-14)22-25-20(19-13-30-8-9-32(19,2)28)21-23(26-22)27-6-7-29-11-15(27)12-31-21/h3-5,10,15,24H,6-9,11-13H2,1-2H3
InChIKeyKVSHYTRDKLGZLT-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.00
Rot. Bonds2

About 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide

4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide (PubChem CID 163726126) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide.

Molecular Properties

Compound Name4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide
PubChem CID163726126
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide
SMILESCc1cc2c(-c3nc(C4=S(C)(=O)CCOC4)c4c(n3)N3CCOCC3CO4)cccc2[nH]1
InChIInChI=1S/C23H26N4O4S/c1-14-10-17-16(4-3-5-18(17)24-14)22-25-20(19-13-30-8-9-32(19,2)28)21-23(26-22)27-6-7-29-11-15(27)12-31-21/h3-5,10,15,24H,6-9,11-13H2,1-2H3
InChIKeyKVSHYTRDKLGZLT-UHFFFAOYSA-N
XLogP2.00
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide?
The IUPAC name of 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide (CID 163726126) is 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide.
What is the SMILES notation for 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide?
The canonical SMILES for 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide is Cc1cc2c(-c3nc(C4=S(C)(=O)CCOC4)c4c(n3)N3CCOCC3CO4)cccc2[nH]1.
What is the InChIKey of 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide?
The InChIKey is KVSHYTRDKLGZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-14-10-17-16(4-3-5-18(17)24-14)22-25-20(19-13-30-8-9-32(19,2)28)21-23(26-22)27-6-7-29-11-15(27)12-31-21/h3-5,10,15,24H,6-9,11-13H2,1-2H3.
What are the key properties of 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide?
4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide has a molecular weight of 454.55 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(2-methyl-1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-1-oxa-4λ6-thiacyclohex-3-ene 4-oxide is sourced from PubChem (CID 163726126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).