N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide

C27H36N2O7S — CID 91511316

IUPACN-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide
SMILESCCOc1ccc2c(c1)C1(CCC(O)CC1)C(=O)N2S(=O)(=O)C=CC=C(C=COC)C(=O)NC(C)(C)C
InChIInChI=1S/C27H36N2O7S/c1-6-36-21-9-10-23-22(18-21)27(14-11-20(30)12-15-27)25(32)29(23)37(33,34)17-7-8-19(13-16-35-5)24(31)28-26(2,3)4/h7-10,13,16-18,20,30H,6,11-12,14-15H2,1-5H3,(H,28,31)
InChIKeySKADPRQTPRDTBI-UHFFFAOYSA-N
MW532.66 g/mol
LogP3.45
Rot. Bonds8

About N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide

N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide (PubChem CID 91511316) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide.

Molecular Properties

Compound NameN-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide
PubChem CID91511316
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC NameN-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide
SMILESCCOc1ccc2c(c1)C1(CCC(O)CC1)C(=O)N2S(=O)(=O)C=CC=C(C=COC)C(=O)NC(C)(C)C
InChIInChI=1S/C27H36N2O7S/c1-6-36-21-9-10-23-22(18-21)27(14-11-20(30)12-15-27)25(32)29(23)37(33,34)17-7-8-19(13-16-35-5)24(31)28-26(2,3)4/h7-10,13,16-18,20,30H,6,11-12,14-15H2,1-5H3,(H,28,31)
InChIKeySKADPRQTPRDTBI-UHFFFAOYSA-N
XLogP3.45
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide?
The IUPAC name of N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide (CID 91511316) is N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide.
What is the SMILES notation for N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide?
The canonical SMILES for N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide is CCOc1ccc2c(c1)C1(CCC(O)CC1)C(=O)N2S(=O)(=O)C=CC=C(C=COC)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide?
The InChIKey is SKADPRQTPRDTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-6-36-21-9-10-23-22(18-21)27(14-11-20(30)12-15-27)25(32)29(23)37(33,34)17-7-8-19(13-16-35-5)24(31)28-26(2,3)4/h7-10,13,16-18,20,30H,6,11-12,14-15H2,1-5H3,(H,28,31).
What are the key properties of N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide?
N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide has a molecular weight of 532.66 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide is sourced from PubChem (CID 91511316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).