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

C26H27N5O4 — CID 163293729

IUPACethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Cc2ccc3c(c2)C2(CCC2)C(=O)N3)c(C)c1
InChIInChI=1S/C26H27N5O4/c1-4-35-25(34)29-23(32)22(14-27)31-30-18-10-15(2)19(16(3)11-18)12-17-6-7-21-20(13-17)26(8-5-9-26)24(33)28-21/h6-7,10-11,13,30H,4-5,8-9,12H2,1-3H3,(H,28,33)(H,29,32,34)
InChIKeyFODGMOCNYOGSRW-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.83
Rot. Bonds6

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

ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 163293729) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID163293729
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Cc2ccc3c(c2)C2(CCC2)C(=O)N3)c(C)c1
InChIInChI=1S/C26H27N5O4/c1-4-35-25(34)29-23(32)22(14-27)31-30-18-10-15(2)19(16(3)11-18)12-17-6-7-21-20(13-17)26(8-5-9-26)24(33)28-21/h6-7,10-11,13,30H,4-5,8-9,12H2,1-3H3,(H,28,33)(H,29,32,34)
InChIKeyFODGMOCNYOGSRW-UHFFFAOYSA-N
XLogP3.83
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]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)methyl]phenyl]hydrazinylidene]acetyl]carbamate (CID 163293729) is ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]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)methyl]phenyl]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)methyl]phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(C)c(Cc2ccc3c(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)methyl]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is FODGMOCNYOGSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-4-35-25(34)29-23(32)22(14-27)31-30-18-10-15(2)19(16(3)11-18)12-17-6-7-21-20(13-17)26(8-5-9-26)24(33)28-21/h6-7,10-11,13,30H,4-5,8-9,12H2,1-3H3,(H,28,33)(H,29,32,34).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dimethyl-4-[(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 473.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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)methyl]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 163293729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).