2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid

C23H25FN2O4S — CID 67159551

IUPAC2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCCC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H25FN2O4S/c1-16-19(20-14-18(24)9-10-21(20)26(16)15-23(27)28)13-17-7-3-4-8-22(17)31(29,30)25-11-5-2-6-12-25/h3-4,7-10,14H,2,5-6,11-13,15H2,1H3,(H,27,28)
InChIKeyNRPMXZUNAFYCRH-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.94
Rot. Bonds6

About 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid (PubChem CID 67159551) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid
PubChem CID67159551
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCCC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H25FN2O4S/c1-16-19(20-14-18(24)9-10-21(20)26(16)15-23(27)28)13-17-7-3-4-8-22(17)31(29,30)25-11-5-2-6-12-25/h3-4,7-10,14H,2,5-6,11-13,15H2,1H3,(H,27,28)
InChIKeyNRPMXZUNAFYCRH-UHFFFAOYSA-N
XLogP3.94
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid (CID 67159551) is 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCCCC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
The InChIKey is NRPMXZUNAFYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-16-19(20-14-18(24)9-10-21(20)26(16)15-23(27)28)13-17-7-3-4-8-22(17)31(29,30)25-11-5-2-6-12-25/h3-4,7-10,14H,2,5-6,11-13,15H2,1H3,(H,27,28).
What are the key properties of 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid has a molecular weight of 444.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67159551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).