6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one

C19H19N3O4S — CID 138381911

IUPAC6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one
SMILESCN1CC[C@@H]2CN(S(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)C[C@@H]2C1=O
InChIInChI=1S/C19H19N3O4S/c1-21-8-7-11-9-22(10-14(11)19(21)24)27(25,26)16-6-5-15-17-12(16)3-2-4-13(17)18(23)20-15/h2-6,11,14H,7-10H2,1H3,(H,20,23)/t11-,14+/m1/s1
InChIKeyXVFMXNPQVYRYJW-RISCZKNCSA-N
MW385.45 g/mol
LogP1.50
Rot. Bonds2

About 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one

6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one (PubChem CID 138381911) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one
PubChem CID138381911
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one
SMILESCN1CC[C@@H]2CN(S(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)C[C@@H]2C1=O
InChIInChI=1S/C19H19N3O4S/c1-21-8-7-11-9-22(10-14(11)19(21)24)27(25,26)16-6-5-15-17-12(16)3-2-4-13(17)18(23)20-15/h2-6,11,14H,7-10H2,1H3,(H,20,23)/t11-,14+/m1/s1
InChIKeyXVFMXNPQVYRYJW-RISCZKNCSA-N
XLogP1.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one (CID 138381911) is 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one is CN1CC[C@@H]2CN(S(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)C[C@@H]2C1=O.
What is the InChIKey of 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
The InChIKey is XVFMXNPQVYRYJW-RISCZKNCSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-21-8-7-11-9-22(10-14(11)19(21)24)27(25,26)16-6-5-15-17-12(16)3-2-4-13(17)18(23)20-15/h2-6,11,14H,7-10H2,1H3,(H,20,23)/t11-,14+/m1/s1.
What are the key properties of 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one has a molecular weight of 385.45 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 138381911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).