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

C23H24Cl2N2O6S — CID 142427817

IUPAC2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C23H24Cl2N2O6S/c1-12-9-17-15(20(25)19(12)24)10-18(27(17)4)21(29)26-16(11-28)13-5-7-14(8-6-13)34(32,33)23(2,3)22(30)31/h5-10,16,28H,11H2,1-4H3,(H,26,29)(H,30,31)/t16-/m1/s1
InChIKeyGXCFEXRGNPWTFL-MRXNPFEDSA-N
MW527.43 g/mol
LogP3.89
Rot. Bonds7

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

2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid (PubChem CID 142427817) has the molecular formula C23H24Cl2N2O6S and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid
PubChem CID142427817
Molecular FormulaC23H24Cl2N2O6S
Molecular Weight527.43 g/mol
Exact Mass526.07
IUPAC Name2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C23H24Cl2N2O6S/c1-12-9-17-15(20(25)19(12)24)10-18(27(17)4)21(29)26-16(11-28)13-5-7-14(8-6-13)34(32,33)23(2,3)22(30)31/h5-10,16,28H,11H2,1-4H3,(H,26,29)(H,30,31)/t16-/m1/s1
InChIKeyGXCFEXRGNPWTFL-MRXNPFEDSA-N
XLogP3.89
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid (CID 142427817) is 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid is Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)C(C)(C)C(=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]sulfonyl-2-methylpropanoic acid?
The InChIKey is GXCFEXRGNPWTFL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24Cl2N2O6S/c1-12-9-17-15(20(25)19(12)24)10-18(27(17)4)21(29)26-16(11-28)13-5-7-14(8-6-13)34(32,33)23(2,3)22(30)31/h5-10,16,28H,11H2,1-4H3,(H,26,29)(H,30,31)/t16-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid?
2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoic acid has a molecular weight of 527.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 142427817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).