2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole

C20H15ClFN3O3S — CID 67011558

IUPAC2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)C(c1nnc(F)o1)C1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H15ClFN3O3S/c21-12-6-7-16-15(10-12)14-8-11(9-17(14)23-16)18(19-24-25-20(22)28-19)29(26,27)13-4-2-1-3-5-13/h1-7,10-11,18,23H,8-9H2
InChIKeyASHBGBRQOPHXCD-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.27
Rot. Bonds4

About 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole

2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole (PubChem CID 67011558) has the molecular formula C20H15ClFN3O3S and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole
PubChem CID67011558
Molecular FormulaC20H15ClFN3O3S
Molecular Weight431.88 g/mol
Exact Mass431.05
IUPAC Name2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)C(c1nnc(F)o1)C1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H15ClFN3O3S/c21-12-6-7-16-15(10-12)14-8-11(9-17(14)23-16)18(19-24-25-20(22)28-19)29(26,27)13-4-2-1-3-5-13/h1-7,10-11,18,23H,8-9H2
InChIKeyASHBGBRQOPHXCD-UHFFFAOYSA-N
XLogP4.27
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole?
The IUPAC name of 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole (CID 67011558) is 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole.
What is the SMILES notation for 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole?
The canonical SMILES for 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole is O=S(=O)(c1ccccc1)C(c1nnc(F)o1)C1Cc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole?
The InChIKey is ASHBGBRQOPHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3S/c21-12-6-7-16-15(10-12)14-8-11(9-17(14)23-16)18(19-24-25-20(22)28-19)29(26,27)13-4-2-1-3-5-13/h1-7,10-11,18,23H,8-9H2.
What are the key properties of 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole?
2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole has a molecular weight of 431.88 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole is sourced from PubChem (CID 67011558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).