2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid

C21H20FNO5S — CID 166668876

IUPAC2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid
SMILESCc1ccc2c(c1)CCC1N(CC(=O)O)C(=O)CC21S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO5S/c1-13-2-8-17-14(10-13)3-9-18-21(17,11-19(24)23(18)12-20(25)26)29(27,28)16-6-4-15(22)5-7-16/h2,4-8,10,18H,3,9,11-12H2,1H3,(H,25,26)
InChIKeyBPOJGFDRSBSULC-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.44
Rot. Bonds4

About 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid

2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid (PubChem CID 166668876) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid
PubChem CID166668876
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid
SMILESCc1ccc2c(c1)CCC1N(CC(=O)O)C(=O)CC21S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO5S/c1-13-2-8-17-14(10-13)3-9-18-21(17,11-19(24)23(18)12-20(25)26)29(27,28)16-6-4-15(22)5-7-16/h2,4-8,10,18H,3,9,11-12H2,1H3,(H,25,26)
InChIKeyBPOJGFDRSBSULC-UHFFFAOYSA-N
XLogP2.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid?
The IUPAC name of 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid (CID 166668876) is 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid?
The canonical SMILES for 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid is Cc1ccc2c(c1)CCC1N(CC(=O)O)C(=O)CC21S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid?
The InChIKey is BPOJGFDRSBSULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c1-13-2-8-17-14(10-13)3-9-18-21(17,11-19(24)23(18)12-20(25)26)29(27,28)16-6-4-15(22)5-7-16/h2,4-8,10,18H,3,9,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid?
2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9b-(4-fluorophenyl)sulfonyl-7-methyl-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indol-3-yl]acetic acid is sourced from PubChem (CID 166668876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).