[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone

C22H17ClN6O2 — CID 118555819

IUPAC[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1C=C2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C22H17ClN6O2/c23-16-2-4-17-13(5-16)7-20(24-17)22(31)29-10-14-8-28(9-15(14)11-29)21(30)12-1-3-18-19(6-12)26-27-25-18/h1-7,10,15,24H,8-9,11H2,(H,25,26,27)/t15-/m1/s1
InChIKeyFEMSLPRYDUUDGC-OAHLLOKOSA-N
MW432.87 g/mol
LogP3.20
Rot. Bonds2

About [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone

[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (PubChem CID 118555819) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
PubChem CID118555819
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Name[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1C=C2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C22H17ClN6O2/c23-16-2-4-17-13(5-16)7-20(24-17)22(31)29-10-14-8-28(9-15(14)11-29)21(30)12-1-3-18-19(6-12)26-27-25-18/h1-7,10,15,24H,8-9,11H2,(H,25,26,27)/t15-/m1/s1
InChIKeyFEMSLPRYDUUDGC-OAHLLOKOSA-N
XLogP3.20
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118271032
[(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118556013
cyclohexylmethyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270669
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 118270543
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270177
(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270754
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone
CID 58646827
2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111484
(5-chloro-1H-indol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 91649902
(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118270912
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208

Frequently Asked Questions

What is the IUPAC name of [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
The IUPAC name of [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (CID 118555819) is [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
The canonical SMILES for [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is O=C(c1cc2cc(Cl)ccc2[nH]1)N1C=C2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.
What is the InChIKey of [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
The InChIKey is FEMSLPRYDUUDGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H17ClN6O2/c23-16-2-4-17-13(5-16)7-20(24-17)22(31)29-10-14-8-28(9-15(14)11-29)21(30)12-1-3-18-19(6-12)26-27-25-18/h1-7,10,15,24H,8-9,11H2,(H,25,26,27)/t15-/m1/s1.
What are the key properties of [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone has a molecular weight of 432.87 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 118555819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).