5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

C18H16ClN3O4S — CID 135542909

IUPAC5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCS(=O)(=O)N1CCc2c(-c3ccc(Cl)cc3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C18H16ClN3O4S/c1-27(25,26)22-7-6-12-13(10-2-4-11(19)5-3-10)8-14-16(15(12)9-22)20-18(23)17(14)21-24/h2-5,8,20,23H,6-7,9H2,1H3
InChIKeyGIKXVVNFSOEGJT-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.91
Rot. Bonds3

About 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (PubChem CID 135542909) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.

Molecular Properties

Compound Name5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
PubChem CID135542909
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCS(=O)(=O)N1CCc2c(-c3ccc(Cl)cc3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C18H16ClN3O4S/c1-27(25,26)22-7-6-12-13(10-2-4-11(19)5-3-10)8-14-16(15(12)9-22)20-18(23)17(14)21-24/h2-5,8,20,23H,6-7,9H2,1H3
InChIKeyGIKXVVNFSOEGJT-UHFFFAOYSA-N
XLogP3.91
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The IUPAC name of 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (CID 135542909) is 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.
What is the SMILES notation for 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The canonical SMILES for 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is CS(=O)(=O)N1CCc2c(-c3ccc(Cl)cc3)cc3c(N=O)c(O)[nH]c3c2C1.
What is the InChIKey of 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The InChIKey is GIKXVVNFSOEGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-27(25,26)22-7-6-12-13(10-2-4-11(19)5-3-10)8-14-16(15(12)9-22)20-18(23)17(14)21-24/h2-5,8,20,23H,6-7,9H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol has a molecular weight of 405.86 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-8-methylsulfonyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is sourced from PubChem (CID 135542909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).