ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

C31H29Cl2N5O6S — CID 162768276

IUPACethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(CC(C)C)cn3S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C31H29Cl2N5O6S/c1-5-43-31(40)35-30(39)27(16-34)37-36-21-13-25(32)29(26(33)14-21)44-22-8-11-28-24(15-22)20(12-18(2)3)17-38(28)45(41,42)23-9-6-19(4)7-10-23/h6-11,13-15,17-18,36H,5,12H2,1-4H3,(H,35,39,40)
InChIKeyYZSQEPCLNDUHMC-UHFFFAOYSA-N
MW670.57 g/mol
LogP7.05
Rot. Bonds10

About ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 162768276) has the molecular formula C31H29Cl2N5O6S and a molecular weight of 670.57 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID162768276
Molecular FormulaC31H29Cl2N5O6S
Molecular Weight670.57 g/mol
Exact Mass669.12
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(CC(C)C)cn3S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C31H29Cl2N5O6S/c1-5-43-31(40)35-30(39)27(16-34)37-36-21-13-25(32)29(26(33)14-21)44-22-8-11-28-24(15-22)20(12-18(2)3)17-38(28)45(41,42)23-9-6-19(4)7-10-23/h6-11,13-15,17-18,36H,5,12H2,1-4H3,(H,35,39,40)
InChIKeyYZSQEPCLNDUHMC-UHFFFAOYSA-N
XLogP7.05
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.57
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 162768276) is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(CC(C)C)cn3S(=O)(=O)c2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is YZSQEPCLNDUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N5O6S/c1-5-43-31(40)35-30(39)27(16-34)37-36-21-13-25(32)29(26(33)14-21)44-22-8-11-28-24(15-22)20(12-18(2)3)17-38(28)45(41,42)23-9-6-19(4)7-10-23/h6-11,13-15,17-18,36H,5,12H2,1-4H3,(H,35,39,40).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 670.57 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 162768276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).