propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate

C24H26Cl2N2O5S — CID 155563606

IUPACpropan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@](=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N2O5S/c1-13(2)33-21(30)12-34(32)16-7-5-15(6-8-16)18(11-29)27-24(31)20-10-17-19(28(20)4)9-14(3)22(25)23(17)26/h5-10,13,18,29H,11-12H2,1-4H3,(H,27,31)/t18-,34-/m1/s1
InChIKeyAAEJJVBIBMJYHI-STQSFFJQSA-N
MW525.45 g/mol
LogP4.32
Rot. Bonds8

About propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate

propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate (PubChem CID 155563606) has the molecular formula C24H26Cl2N2O5S and a molecular weight of 525.45 g/mol. Its IUPAC name is propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
PubChem CID155563606
Molecular FormulaC24H26Cl2N2O5S
Molecular Weight525.45 g/mol
Exact Mass524.09
IUPAC Namepropan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@](=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N2O5S/c1-13(2)33-21(30)12-34(32)16-7-5-15(6-8-16)18(11-29)27-24(31)20-10-17-19(28(20)4)9-14(3)22(25)23(17)26/h5-10,13,18,29H,11-12H2,1-4H3,(H,27,31)/t18-,34-/m1/s1
InChIKeyAAEJJVBIBMJYHI-STQSFFJQSA-N
XLogP4.32
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate?
The IUPAC name of propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate (CID 155563606) is propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate?
The canonical SMILES for propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate is Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@](=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl.
What is the InChIKey of propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate?
The InChIKey is AAEJJVBIBMJYHI-STQSFFJQSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5S/c1-13(2)33-21(30)12-34(32)16-7-5-15(6-8-16)18(11-29)27-24(31)20-10-17-19(28(20)4)9-14(3)22(25)23(17)26/h5-10,13,18,29H,11-12H2,1-4H3,(H,27,31)/t18-,34-/m1/s1.
What are the key properties of propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate?
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate has a molecular weight of 525.45 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate is sourced from PubChem (CID 155563606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).