5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C25H24N4OS — CID 660805

IUPAC5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1
InChIInChI=1S/C25H24N4OS/c1-28-12-11-18-21(15-28)31-25-22(18)24(30)26-23(27-25)19-14-29(13-16-7-3-2-4-8-16)20-10-6-5-9-17(19)20/h2-10,14,23,27H,11-13,15H2,1H3,(H,26,30)
InChIKeyNREFQBVXBYJUDS-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.59
Rot. Bonds3

About 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 660805) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID660805
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1
InChIInChI=1S/C25H24N4OS/c1-28-12-11-18-21(15-28)31-25-22(18)24(30)26-23(27-25)19-14-29(13-16-7-3-2-4-8-16)20-10-6-5-9-17(19)20/h2-10,14,23,27H,11-13,15H2,1H3,(H,26,30)
InChIKeyNREFQBVXBYJUDS-UHFFFAOYSA-N
XLogP4.59
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 660805) is 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1.
What is the InChIKey of 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is NREFQBVXBYJUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-28-12-11-18-21(15-28)31-25-22(18)24(30)26-23(27-25)19-14-29(13-16-7-3-2-4-8-16)20-10-6-5-9-17(19)20/h2-10,14,23,27H,11-13,15H2,1H3,(H,26,30).
What are the key properties of 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 428.56 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 660805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).