1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole

C28H28FN3O3S — CID 168961187

IUPAC1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(Oc3ccccc3)CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C28H28FN3O3S/c1-19-12-27-20(16-30-32(27)23-10-8-22(29)9-11-23)13-26(19)28-15-25(35-24-6-4-3-5-7-24)14-21(28)17-31(18-28)36(2,33)34/h3-13,16,21,25H,14-15,17-18H2,1-2H3
InChIKeyCCNCEVUFLJYGNC-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.84
Rot. Bonds5

About 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole

1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole (PubChem CID 168961187) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole
PubChem CID168961187
Molecular FormulaC28H28FN3O3S
Molecular Weight505.62 g/mol
Exact Mass505.18
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(Oc3ccccc3)CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C28H28FN3O3S/c1-19-12-27-20(16-30-32(27)23-10-8-22(29)9-11-23)13-26(19)28-15-25(35-24-6-4-3-5-7-24)14-21(28)17-31(18-28)36(2,33)34/h3-13,16,21,25H,14-15,17-18H2,1-2H3
InChIKeyCCNCEVUFLJYGNC-UHFFFAOYSA-N
XLogP4.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole (CID 168961187) is 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(Oc3ccccc3)CC1CN(S(C)(=O)=O)C2.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole?
The InChIKey is CCNCEVUFLJYGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-19-12-27-20(16-30-32(27)23-10-8-22(29)9-11-23)13-26(19)28-15-25(35-24-6-4-3-5-7-24)14-21(28)17-31(18-28)36(2,33)34/h3-13,16,21,25H,14-15,17-18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole?
1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole has a molecular weight of 505.62 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole is sourced from PubChem (CID 168961187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).