1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide

C23H34N2O2S — CID 135030424

IUPAC1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide
SMILESCCCCCNC(=O)C1N(C(=O)C(C)(C)C)c2ccccc2C12CCSCC2
InChIInChI=1S/C23H34N2O2S/c1-5-6-9-14-24-20(26)19-23(12-15-28-16-13-23)17-10-7-8-11-18(17)25(19)21(27)22(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3,(H,24,26)
InChIKeyYJMZFBXWUVJRER-UHFFFAOYSA-N
MW402.60 g/mol
LogP4.52
Rot. Bonds5

About 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide

1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide (PubChem CID 135030424) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide
PubChem CID135030424
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide
SMILESCCCCCNC(=O)C1N(C(=O)C(C)(C)C)c2ccccc2C12CCSCC2
InChIInChI=1S/C23H34N2O2S/c1-5-6-9-14-24-20(26)19-23(12-15-28-16-13-23)17-10-7-8-11-18(17)25(19)21(27)22(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3,(H,24,26)
InChIKeyYJMZFBXWUVJRER-UHFFFAOYSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide (CID 135030424) is 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide is CCCCCNC(=O)C1N(C(=O)C(C)(C)C)c2ccccc2C12CCSCC2.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide?
The InChIKey is YJMZFBXWUVJRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-5-6-9-14-24-20(26)19-23(12-15-28-16-13-23)17-10-7-8-11-18(17)25(19)21(27)22(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3,(H,24,26).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide?
1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide has a molecular weight of 402.60 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-pentylspiro[2H-indole-3,4'-thiane]-2-carboxamide is sourced from PubChem (CID 135030424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).