carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate

C28H20Cl2F3N5O6S — CID 175207638

IUPACcarbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H20Cl2F3N5O6S/c1-14-3-6-18(7-4-14)45(41,42)38-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)38)43-25-21(29)9-16(10-22(25)30)36-37-23(12-34)26(39)44-27(35)40/h3-11,13,15,36H,1-2H3,(H2,35,40)
InChIKeyWLHUJTLDBPQRRU-UHFFFAOYSA-N
MW682.46 g/mol
LogP6.86
Rot. Bonds8

About carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate

carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate (PubChem CID 175207638) has the molecular formula C28H20Cl2F3N5O6S and a molecular weight of 682.46 g/mol. Its IUPAC name is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate
PubChem CID175207638
Molecular FormulaC28H20Cl2F3N5O6S
Molecular Weight682.46 g/mol
Exact Mass681.05
IUPAC Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H20Cl2F3N5O6S/c1-14-3-6-18(7-4-14)45(41,42)38-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)38)43-25-21(29)9-16(10-22(25)30)36-37-23(12-34)26(39)44-27(35)40/h3-11,13,15,36H,1-2H3,(H2,35,40)
InChIKeyWLHUJTLDBPQRRU-UHFFFAOYSA-N
XLogP6.86
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.46
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate?
The IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate (CID 175207638) is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate.
What is the SMILES notation for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate?
The canonical SMILES for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate is Cc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc4Cl)ccc32)cc1.
What is the InChIKey of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate?
The InChIKey is WLHUJTLDBPQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N5O6S/c1-14-3-6-18(7-4-14)45(41,42)38-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)38)43-25-21(29)9-16(10-22(25)30)36-37-23(12-34)26(39)44-27(35)40/h3-11,13,15,36H,1-2H3,(H2,35,40).
What are the key properties of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate?
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate has a molecular weight of 682.46 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetate is sourced from PubChem (CID 175207638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).