ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

C31H31Cl2N5O6S — CID 163208284

IUPACethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(ccn3S(=O)(=O)C3(C)C=CC=C(CC(C)C)C3)c2)c(Cl)c1
InChIInChI=1S/C31H31Cl2N5O6S/c1-5-43-30(40)35-29(39)26(18-34)37-36-22-15-24(32)28(25(33)16-22)44-23-8-9-27-21(14-23)10-12-38(27)45(41,42)31(4)11-6-7-20(17-31)13-19(2)3/h6-12,14-16,19,36H,5,13,17H2,1-4H3,(H,35,39,40)
InChIKeySNZNCUWNXGOQPG-UHFFFAOYSA-N
MW672.59 g/mol
LogP7.17
Rot. Bonds10

About ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 163208284) has the molecular formula C31H31Cl2N5O6S and a molecular weight of 672.59 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID163208284
Molecular FormulaC31H31Cl2N5O6S
Molecular Weight672.59 g/mol
Exact Mass671.14
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(ccn3S(=O)(=O)C3(C)C=CC=C(CC(C)C)C3)c2)c(Cl)c1
InChIInChI=1S/C31H31Cl2N5O6S/c1-5-43-30(40)35-29(39)26(18-34)37-36-22-15-24(32)28(25(33)16-22)44-23-8-9-27-21(14-23)10-12-38(27)45(41,42)31(4)11-6-7-20(17-31)13-19(2)3/h6-12,14-16,19,36H,5,13,17H2,1-4H3,(H,35,39,40)
InChIKeySNZNCUWNXGOQPG-UHFFFAOYSA-N
XLogP7.17
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.59
LogP ≤ 57.17
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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Related Compounds

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
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)quinolin-6-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155637473
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674598
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
ethyl N-[(2E)-2-[[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644550
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
CID 175847130
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
CID 155268856
ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 172781448

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 163208284) is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(ccn3S(=O)(=O)C3(C)C=CC=C(CC(C)C)C3)c2)c(Cl)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is SNZNCUWNXGOQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O6S/c1-5-43-30(40)35-29(39)26(18-34)37-36-22-15-24(32)28(25(33)16-22)44-23-8-9-27-21(14-23)10-12-38(27)45(41,42)31(4)11-6-7-20(17-31)13-19(2)3/h6-12,14-16,19,36H,5,13,17H2,1-4H3,(H,35,39,40).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 672.59 g/mol, XLogP of 7.17, 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-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 163208284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).