propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

C24H26ClFN2O6S — CID 142427647

IUPACpropan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1F
InChIInChI=1S/C24H26ClFN2O6S/c1-13(2)34-21(30)12-35(32,33)16-7-5-15(6-8-16)18(11-29)27-24(31)20-10-17-19(28(20)4)9-14(3)23(26)22(17)25/h5-10,13,18,29H,11-12H2,1-4H3,(H,27,31)/t18-/m1/s1
InChIKeyVZOULGKELUOOES-GOSISDBHSA-N
MW525.00 g/mol
LogP3.47
Rot. Bonds8

About propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (PubChem CID 142427647) has the molecular formula C24H26ClFN2O6S and a molecular weight of 525.00 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
PubChem CID142427647
Molecular FormulaC24H26ClFN2O6S
Molecular Weight525.00 g/mol
Exact Mass524.12
IUPAC Namepropan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1F
InChIInChI=1S/C24H26ClFN2O6S/c1-13(2)34-21(30)12-35(32,33)16-7-5-15(6-8-16)18(11-29)27-24(31)20-10-17-19(28(20)4)9-14(3)23(26)22(17)25/h5-10,13,18,29H,11-12H2,1-4H3,(H,27,31)/t18-/m1/s1
InChIKeyVZOULGKELUOOES-GOSISDBHSA-N
XLogP3.47
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The IUPAC name of propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (CID 142427647) is propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.
What is the SMILES notation for propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The canonical SMILES for propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-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)OC(C)C)cc3)n2C)c(Cl)c1F.
What is the InChIKey of propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The InChIKey is VZOULGKELUOOES-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26ClFN2O6S/c1-13(2)34-21(30)12-35(32,33)16-7-5-15(6-8-16)18(11-29)27-24(31)20-10-17-19(28(20)4)9-14(3)23(26)22(17)25/h5-10,13,18,29H,11-12H2,1-4H3,(H,27,31)/t18-/m1/s1.
What are the key properties of propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate has a molecular weight of 525.00 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).