2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid

C21H20Cl2N2O5S — CID 142427693

IUPAC2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C21H20Cl2N2O5S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)31(30)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-,31?/m1/s1
InChIKeyWIUMILLPQQTERU-ABLSDCBGSA-N
MW483.37 g/mol
LogP3.45
Rot. Bonds7

About 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid

2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid (PubChem CID 142427693) has the molecular formula C21H20Cl2N2O5S and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid
PubChem CID142427693
Molecular FormulaC21H20Cl2N2O5S
Molecular Weight483.37 g/mol
Exact Mass482.05
IUPAC Name2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C21H20Cl2N2O5S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)31(30)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-,31?/m1/s1
InChIKeyWIUMILLPQQTERU-ABLSDCBGSA-N
XLogP3.45
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid (CID 142427693) is 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid is Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl.
What is the InChIKey of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid?
The InChIKey is WIUMILLPQQTERU-ABLSDCBGSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)31(30)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-,31?/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid?
2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid has a molecular weight of 483.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinylacetic acid is sourced from PubChem (CID 142427693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).