ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate

C25H25N5O5 — CID 163293691

IUPACethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Oc2ccc3c(c2)C2(CCC2)C(=O)N3)c(C)c1
InChIInChI=1S/C25H25N5O5/c1-4-34-24(33)28-22(31)20(13-26)30-29-16-10-14(2)21(15(3)11-16)35-17-6-7-19-18(12-17)25(8-5-9-25)23(32)27-19/h6-7,10-12,29H,4-5,8-9H2,1-3H3,(H,27,32)(H,28,31,33)
InChIKeyVTLDNWIEURUODE-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.03
Rot. Bonds6

About ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 163293691) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID163293691
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Oc2ccc3c(c2)C2(CCC2)C(=O)N3)c(C)c1
InChIInChI=1S/C25H25N5O5/c1-4-34-24(33)28-22(31)20(13-26)30-29-16-10-14(2)21(15(3)11-16)35-17-6-7-19-18(12-17)25(8-5-9-25)23(32)27-19/h6-7,10-12,29H,4-5,8-9H2,1-3H3,(H,27,32)(H,28,31,33)
InChIKeyVTLDNWIEURUODE-UHFFFAOYSA-N
XLogP4.03
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 163293729
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774
ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
CID 175787908
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-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674598
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
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-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
CID 169021795
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
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 163293691) is ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Oc2ccc3c(c2)C2(CCC2)C(=O)N3)c(C)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is VTLDNWIEURUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-4-34-24(33)28-22(31)20(13-26)30-29-16-10-14(2)21(15(3)11-16)35-17-6-7-19-18(12-17)25(8-5-9-25)23(32)27-19/h6-7,10-12,29H,4-5,8-9H2,1-3H3,(H,27,32)(H,28,31,33).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 475.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 163293691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).