2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid

C22H26F2N2O5S — CID 45255830

IUPAC2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCC(F)(F)C2
InChIInChI=1S/C22H26F2N2O5S/c1-15-17(18-13-22(23,24)7-6-19(18)26(15)14-21(27)28)12-16-4-2-3-5-20(16)32(29,30)25-8-10-31-11-9-25/h2-5H,6-14H2,1H3,(H,27,28)
InChIKeyGJWFHZKVHFBHKC-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.62
Rot. Bonds6

About 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid

2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid (PubChem CID 45255830) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
PubChem CID45255830
Molecular FormulaC22H26F2N2O5S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCC(F)(F)C2
InChIInChI=1S/C22H26F2N2O5S/c1-15-17(18-13-22(23,24)7-6-19(18)26(15)14-21(27)28)12-16-4-2-3-5-20(16)32(29,30)25-8-10-31-11-9-25/h2-5H,6-14H2,1H3,(H,27,28)
InChIKeyGJWFHZKVHFBHKC-UHFFFAOYSA-N
XLogP2.62
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid (CID 45255830) is 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCC(F)(F)C2.
What is the InChIKey of 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
The InChIKey is GJWFHZKVHFBHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-15-17(18-13-22(23,24)7-6-19(18)26(15)14-21(27)28)12-16-4-2-3-5-20(16)32(29,30)25-8-10-31-11-9-25/h2-5H,6-14H2,1H3,(H,27,28).
What are the key properties of 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid?
2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid has a molecular weight of 468.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid is sourced from PubChem (CID 45255830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).