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

C21H17ClFN3O3S — CID 25218846

IUPAC2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C21H17ClFN3O3S/c1-12-25-26-20(29-12)21(23,30(27,28)15-5-3-2-4-6-15)13-9-16-17-11-14(22)7-8-18(17)24-19(16)10-13/h2-8,11,13,24H,9-10H2,1H3/t13-,21+/m1/s1
InChIKeyQGRVHWHTSMJVAO-ASSNKEHSSA-N
MW445.90 g/mol
LogP4.52
Rot. Bonds4

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

2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 25218846) has the molecular formula C21H17ClFN3O3S and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID25218846
Molecular FormulaC21H17ClFN3O3S
Molecular Weight445.90 g/mol
Exact Mass445.07
IUPAC Name2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C21H17ClFN3O3S/c1-12-25-26-20(29-12)21(23,30(27,28)15-5-3-2-4-6-15)13-9-16-17-11-14(22)7-8-18(17)24-19(16)10-13/h2-8,11,13,24H,9-10H2,1H3/t13-,21+/m1/s1
InChIKeyQGRVHWHTSMJVAO-ASSNKEHSSA-N
XLogP4.52
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.52
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-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole (CID 25218846) is 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is QGRVHWHTSMJVAO-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S/c1-12-25-26-20(29-12)21(23,30(27,28)15-5-3-2-4-6-15)13-9-16-17-11-14(22)7-8-18(17)24-19(16)10-13/h2-8,11,13,24H,9-10H2,1H3/t13-,21+/m1/s1.
What are the key properties of 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole?
2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 445.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoromethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 25218846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).