(2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

C25H28F2N2O7S — CID 142427657

IUPAC(2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC(C)(C)O)cc3)n2C)c(F)c1F
InChIInChI=1S/C25H28F2N2O7S/c1-14-9-19-17(23(27)22(14)26)10-20(29(19)4)24(32)28-18(11-30)15-5-7-16(8-6-15)37(34,35)12-21(31)36-13-25(2,3)33/h5-10,18,30,33H,11-13H2,1-4H3,(H,28,32)/t18-/m1/s1
InChIKeyCCQBGGTYRSJRSY-GOSISDBHSA-N
MW538.57 g/mol
LogP2.32
Rot. Bonds9

About (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

(2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (PubChem CID 142427657) has the molecular formula C25H28F2N2O7S and a molecular weight of 538.57 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
PubChem CID142427657
Molecular FormulaC25H28F2N2O7S
Molecular Weight538.57 g/mol
Exact Mass538.16
IUPAC Name(2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC(C)(C)O)cc3)n2C)c(F)c1F
InChIInChI=1S/C25H28F2N2O7S/c1-14-9-19-17(23(27)22(14)26)10-20(29(19)4)24(32)28-18(11-30)15-5-7-16(8-6-15)37(34,35)12-21(31)36-13-25(2,3)33/h5-10,18,30,33H,11-13H2,1-4H3,(H,28,32)/t18-/m1/s1
InChIKeyCCQBGGTYRSJRSY-GOSISDBHSA-N
XLogP2.32
TPSA134.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The IUPAC name of (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (CID 142427657) is (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC(C)(C)O)cc3)n2C)c(F)c1F.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The InChIKey is CCQBGGTYRSJRSY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28F2N2O7S/c1-14-9-19-17(23(27)22(14)26)10-20(29(19)4)24(32)28-18(11-30)15-5-7-16(8-6-15)37(34,35)12-21(31)36-13-25(2,3)33/h5-10,18,30,33H,11-13H2,1-4H3,(H,28,32)/t18-/m1/s1.
What are the key properties of (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
(2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate has a molecular weight of 538.57 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 2-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).