[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid

C28H23Cl2N5O6S — CID 155268856

IUPAC[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
SMILESCCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc3Cl)cc12
InChIInChI=1S/C28H23Cl2N5O6S/c1-3-4-17-15-35(42(39,40)20-8-5-16(2)6-9-20)25-10-7-19(13-21(17)25)41-26-22(29)11-18(12-23(26)30)33-34-24(14-31)27(36)32-28(37)38/h5-13,15,33H,3-4H2,1-2H3,(H,32,36)(H,37,38)/b34-24-
InChIKeyJCIYEGHZCWKUNJ-BCJTWVECSA-N
MW628.49 g/mol
LogP6.32
Rot. Bonds9

About [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid

[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid (PubChem CID 155268856) has the molecular formula C28H23Cl2N5O6S and a molecular weight of 628.49 g/mol. Its IUPAC name is [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid.

Molecular Properties

Compound Name[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
PubChem CID155268856
Molecular FormulaC28H23Cl2N5O6S
Molecular Weight628.49 g/mol
Exact Mass627.07
IUPAC Name[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
SMILESCCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc3Cl)cc12
InChIInChI=1S/C28H23Cl2N5O6S/c1-3-4-17-15-35(42(39,40)20-8-5-16(2)6-9-20)25-10-7-19(13-21(17)25)41-26-22(29)11-18(12-23(26)30)33-34-24(14-31)27(36)32-28(37)38/h5-13,15,33H,3-4H2,1-2H3,(H,32,36)(H,37,38)/b34-24-
InChIKeyJCIYEGHZCWKUNJ-BCJTWVECSA-N
XLogP6.32
TPSA162.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.49
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
The IUPAC name of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid (CID 155268856) is [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid.
What is the SMILES notation for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
The canonical SMILES for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid is CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc3Cl)cc12.
What is the InChIKey of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
The InChIKey is JCIYEGHZCWKUNJ-BCJTWVECSA-N. The full InChI is InChI=1S/C28H23Cl2N5O6S/c1-3-4-17-15-35(42(39,40)20-8-5-16(2)6-9-20)25-10-7-19(13-21(17)25)41-26-22(29)11-18(12-23(26)30)33-34-24(14-31)27(36)32-28(37)38/h5-13,15,33H,3-4H2,1-2H3,(H,32,36)(H,37,38)/b34-24-.
What are the key properties of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid has a molecular weight of 628.49 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid is sourced from PubChem (CID 155268856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).