(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C15H14ClN3O2 — CID 162638953

IUPAC(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@H]2CN(C(=O)c3[nH]c4ccccc4c3Cl)C[C@@H]12
InChIInChI=1S/C15H14ClN3O2/c16-12-9-3-1-2-4-11(9)18-13(12)15(21)19-6-8-5-17-14(20)10(8)7-19/h1-4,8,10,18H,5-7H2,(H,17,20)/t8-,10+/m0/s1
InChIKeyGBHSQHDZZDQKFZ-WCBMZHEXSA-N
MW303.75 g/mol
LogP1.64
Rot. Bonds1

About (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 162638953) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID162638953
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@H]2CN(C(=O)c3[nH]c4ccccc4c3Cl)C[C@@H]12
InChIInChI=1S/C15H14ClN3O2/c16-12-9-3-1-2-4-11(9)18-13(12)15(21)19-6-8-5-17-14(20)10(8)7-19/h1-4,8,10,18H,5-7H2,(H,17,20)/t8-,10+/m0/s1
InChIKeyGBHSQHDZZDQKFZ-WCBMZHEXSA-N
XLogP1.64
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one with MolForge

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Related Compounds

(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72929030
1-(3-chloro-1H-indole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257549
(3-chloro-1H-indol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607083
(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 155871068
(3-chloro-1H-indol-2-yl)-[(3S)-3-methylmorpholin-4-yl]methanone
CID 94200597
(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163307602
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone
CID 94643496
1-[2-[1-(3-chloro-1H-indole-2-carbonyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 72840028
(3-chloro-1H-indol-2-yl)-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 55911350
(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163317728
azocan-1-yl-(3-bromo-1H-indol-2-yl)methanone
CID 51122078
(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978693

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 162638953) is (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is O=C1NC[C@H]2CN(C(=O)c3[nH]c4ccccc4c3Cl)C[C@@H]12.
What is the InChIKey of (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is GBHSQHDZZDQKFZ-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-12-9-3-1-2-4-11(9)18-13(12)15(21)19-6-8-5-17-14(20)10(8)7-19/h1-4,8,10,18H,5-7H2,(H,17,20)/t8-,10+/m0/s1.
What are the key properties of (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 303.75 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 162638953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).