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

C17H15N3O4S — CID 163316840

IUPAC6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)c3cccc1c23
InChIInChI=1S/C17H15N3O4S/c21-16-12-8-20(7-9(12)6-18-16)25(23,24)14-5-4-13-15-10(14)2-1-3-11(15)17(22)19-13/h1-5,9,12H,6-8H2,(H,18,21)(H,19,22)/t9-,12+/m0/s1
InChIKeyMAMCBELHZAGCMK-JOYOIKCWSA-N
MW357.39 g/mol
LogP0.77
Rot. Bonds2

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

6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one (PubChem CID 163316840) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one
PubChem CID163316840
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)c3cccc1c23
InChIInChI=1S/C17H15N3O4S/c21-16-12-8-20(7-9(12)6-18-16)25(23,24)14-5-4-13-15-10(14)2-1-3-11(15)17(22)19-13/h1-5,9,12H,6-8H2,(H,18,21)(H,19,22)/t9-,12+/m0/s1
InChIKeyMAMCBELHZAGCMK-JOYOIKCWSA-N
XLogP0.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one
CID 138377724
6-[(9-methyl-10-oxo-1,9-diazaspiro[4.5]decan-1-yl)sulfonyl]-1H-benzo[cd]indol-2-one
CID 162632607
2-oxo-N-[4-(phenylsulfamoyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide
CID 55662957
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 131898474
6-iodo-1H-benzo[cd]indol-2-one
CID 626440
2-oxo-N-[3-(sulfamoylamino)phenyl]-1H-benzo[cd]indole-6-sulfonamide
CID 55896537
N-benzyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 1358127
2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-benzo[cd]indole-6-sulfonamide
CID 167420896
N-(3-chloro-2-morpholin-4-ylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 55663293
(2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate
CID 9403890
5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one
CID 22759555

Frequently Asked Questions

What is the IUPAC name of 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one (CID 163316840) is 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one is O=C1Nc2ccc(S(=O)(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)c3cccc1c23.
What is the InChIKey of 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
The InChIKey is MAMCBELHZAGCMK-JOYOIKCWSA-N. The full InChI is InChI=1S/C17H15N3O4S/c21-16-12-8-20(7-9(12)6-18-16)25(23,24)14-5-4-13-15-10(14)2-1-3-11(15)17(22)19-13/h1-5,9,12H,6-8H2,(H,18,21)(H,19,22)/t9-,12+/m0/s1.
What are the key properties of 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one?
6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one has a molecular weight of 357.39 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 163316840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).