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

C30H24Cl2F3N5O6S — CID 162619613

IUPACethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(C(C)C(F)(F)F)cn3S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C30H24Cl2F3N5O6S/c1-4-45-29(42)37-28(41)25(14-36)39-38-18-11-23(31)27(24(32)12-18)46-19-7-10-26-21(13-19)22(17(3)30(33,34)35)15-40(26)47(43,44)20-8-5-16(2)6-9-20/h5-13,15,17,38H,4H2,1-3H3,(H,37,41,42)
InChIKeyPFBKJKWMRGSYGZ-UHFFFAOYSA-N
MW710.52 g/mol
LogP7.52
Rot. Bonds9

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

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 162619613) has the molecular formula C30H24Cl2F3N5O6S and a molecular weight of 710.52 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID162619613
Molecular FormulaC30H24Cl2F3N5O6S
Molecular Weight710.52 g/mol
Exact Mass709.08
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(C(C)C(F)(F)F)cn3S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C30H24Cl2F3N5O6S/c1-4-45-29(42)37-28(41)25(14-36)39-38-18-11-23(31)27(24(32)12-18)46-19-7-10-26-21(13-19)22(17(3)30(33,34)35)15-40(26)47(43,44)20-8-5-16(2)6-9-20/h5-13,15,17,38H,4H2,1-3H3,(H,37,41,42)
InChIKeyPFBKJKWMRGSYGZ-UHFFFAOYSA-N
XLogP7.52
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.52
LogP ≤ 57.52
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-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 162619613) is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(C(C)C(F)(F)F)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-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is PFBKJKWMRGSYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F3N5O6S/c1-4-45-29(42)37-28(41)25(14-36)39-38-18-11-23(31)27(24(32)12-18)46-19-7-10-26-21(13-19)22(17(3)30(33,34)35)15-40(26)47(43,44)20-8-5-16(2)6-9-20/h5-13,15,17,38H,4H2,1-3H3,(H,37,41,42).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 710.52 g/mol, XLogP of 7.52, 9 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-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 162619613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).