(4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone

C23H25FN2O4S — CID 87759520

IUPAC(4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3[nH]c(C(=O)S(=O)(=O)c4ccc(F)cc4)cc3c2)CC1
InChIInChI=1S/C23H25FN2O4S/c1-15(2)26-11-9-18(10-12-26)30-19-5-8-21-16(13-19)14-22(25-21)23(27)31(28,29)20-6-3-17(24)4-7-20/h3-8,13-15,18,25H,9-12H2,1-2H3
InChIKeyPGOKLAFZTUCCNZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.17
Rot. Bonds5

About (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone

(4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (PubChem CID 87759520) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
PubChem CID87759520
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name(4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3[nH]c(C(=O)S(=O)(=O)c4ccc(F)cc4)cc3c2)CC1
InChIInChI=1S/C23H25FN2O4S/c1-15(2)26-11-9-18(10-12-26)30-19-5-8-21-16(13-19)14-22(25-21)23(27)31(28,29)20-6-3-17(24)4-7-20/h3-8,13-15,18,25H,9-12H2,1-2H3
InChIKeyPGOKLAFZTUCCNZ-UHFFFAOYSA-N
XLogP4.17
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (CID 87759520) is (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)S(=O)(=O)c4ccc(F)cc4)cc3c2)CC1.
What is the InChIKey of (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The InChIKey is PGOKLAFZTUCCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-15(2)26-11-9-18(10-12-26)30-19-5-8-21-16(13-19)14-22(25-21)23(27)31(28,29)20-6-3-17(24)4-7-20/h3-8,13-15,18,25H,9-12H2,1-2H3.
What are the key properties of (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
(4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone has a molecular weight of 444.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 87759520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).