ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate

C33H35N5O5S — CID 172781448

IUPACethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)c(C(C)C)c3)c2)c(C)c1
InChIInChI=1S/C33H35N5O5S/c1-7-43-33(40)35-32(39)30(19-34)37-36-26-14-22(5)29(23(6)15-26)17-24-9-11-31-25(16-24)12-13-38(31)44(41,42)27-10-8-21(4)28(18-27)20(2)3/h8-16,18,20,36H,7,17H2,1-6H3,(H,35,39,40)
InChIKeyOHVBOTCPSVBUOA-UHFFFAOYSA-N
MW613.74 g/mol
LogP6.08
Rot. Bonds9

About ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 172781448) has the molecular formula C33H35N5O5S and a molecular weight of 613.74 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID172781448
Molecular FormulaC33H35N5O5S
Molecular Weight613.74 g/mol
Exact Mass613.24
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)c(C(C)C)c3)c2)c(C)c1
InChIInChI=1S/C33H35N5O5S/c1-7-43-33(40)35-32(39)30(19-34)37-36-26-14-22(5)29(23(6)15-26)17-24-9-11-31-25(16-24)12-13-38(31)44(41,42)27-10-8-21(4)28(18-27)20(2)3/h8-16,18,20,36H,7,17H2,1-6H3,(H,35,39,40)
InChIKeyOHVBOTCPSVBUOA-UHFFFAOYSA-N
XLogP6.08
TPSA142.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 56.08
H-Bond Donors ≤ 52
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 ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of 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) is ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)c(C(C)C)c3)c2)c(C)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is OHVBOTCPSVBUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5S/c1-7-43-33(40)35-32(39)30(19-34)37-36-26-14-22(5)29(23(6)15-26)17-24-9-11-31-25(16-24)12-13-38(31)44(41,42)27-10-8-21(4)28(18-27)20(2)3/h8-16,18,20,36H,7,17H2,1-6H3,(H,35,39,40).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 613.74 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[[1-(4-methyl-3-propan-2-ylphenyl)sulfonylindol-5-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 172781448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).