8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C18H17N5OS — CID 47037370

IUPAC8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC1Cc2ccccc2N1Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H17N5OS/c1-11-9-12-5-3-4-6-13(12)22(11)10-15-19-20-18-21(2)17(24)16-14(23(15)18)7-8-25-16/h3-8,11H,9-10H2,1-2H3
InChIKeyCWSGKQORVHIOFX-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.59
Rot. Bonds2

About 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 47037370) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID47037370
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC1Cc2ccccc2N1Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H17N5OS/c1-11-9-12-5-3-4-6-13(12)22(11)10-15-19-20-18-21(2)17(24)16-14(23(15)18)7-8-25-16/h3-8,11H,9-10H2,1-2H3
InChIKeyCWSGKQORVHIOFX-UHFFFAOYSA-N
XLogP2.59
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 47037370) is 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CC1Cc2ccccc2N1Cc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is CWSGKQORVHIOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-11-9-12-5-3-4-6-13(12)22(11)10-15-19-20-18-21(2)17(24)16-14(23(15)18)7-8-25-16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 351.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 47037370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).