ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene

C35H48FN3O4 — CID 142226351

IUPACethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene
SMILESC/C=C\C=C/CF.CC.CCCn1c(C(=O)Nc2cccc(C(=O)OCC)c2)cc2cc(NC(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C27H33N3O4.C6H9F.C2H6/c1-6-13-30-22-12-11-21(28-24(31)17-27(3,4)5)15-19(22)16-23(30)25(32)29-20-10-8-9-18(14-20)26(33)34-7-2;1-2-3-4-5-6-7;1-2/h8-12,14-16H,6-7,13,17H2,1-5H3,(H,28,31)(H,29,32);2-5H,6H2,1H3;1-2H3/b;3-2-,5-4-;
InChIKeyPEUABANRQLYBTB-AFHJKWRUSA-N
MW593.78 g/mol
LogP8.97
Rot. Bonds10

About ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene

ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene (PubChem CID 142226351) has the molecular formula C35H48FN3O4 and a molecular weight of 593.78 g/mol. Its IUPAC name is ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene.

Molecular Properties

Compound Nameethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene
PubChem CID142226351
Molecular FormulaC35H48FN3O4
Molecular Weight593.78 g/mol
Exact Mass593.36
IUPAC Nameethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene
SMILESC/C=C\C=C/CF.CC.CCCn1c(C(=O)Nc2cccc(C(=O)OCC)c2)cc2cc(NC(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C27H33N3O4.C6H9F.C2H6/c1-6-13-30-22-12-11-21(28-24(31)17-27(3,4)5)15-19(22)16-23(30)25(32)29-20-10-8-9-18(14-20)26(33)34-7-2;1-2-3-4-5-6-7;1-2/h8-12,14-16H,6-7,13,17H2,1-5H3,(H,28,31)(H,29,32);2-5H,6H2,1H3;1-2H3/b;3-2-,5-4-;
InChIKeyPEUABANRQLYBTB-AFHJKWRUSA-N
XLogP8.97
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene with MolForge

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Related Compounds

ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 23573441
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1138417
N-(2-methoxyethyl)-5-(3-methylbutanoylamino)-1-propylindole-2-carboxamide
CID 90488214
ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068865
ethyl 3-acetamidobenzoate
CID 700589
5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid
CID 142226312
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene?
The IUPAC name of ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene (CID 142226351) is ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene.
What is the SMILES notation for ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene?
The canonical SMILES for ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene is C/C=C\C=C/CF.CC.CCCn1c(C(=O)Nc2cccc(C(=O)OCC)c2)cc2cc(NC(=O)CC(C)(C)C)ccc21.
What is the InChIKey of ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene?
The InChIKey is PEUABANRQLYBTB-AFHJKWRUSA-N. The full InChI is InChI=1S/C27H33N3O4.C6H9F.C2H6/c1-6-13-30-22-12-11-21(28-24(31)17-27(3,4)5)15-19(22)16-23(30)25(32)29-20-10-8-9-18(14-20)26(33)34-7-2;1-2-3-4-5-6-7;1-2/h8-12,14-16H,6-7,13,17H2,1-5H3,(H,28,31)(H,29,32);2-5H,6H2,1H3;1-2H3/b;3-2-,5-4-;.
What are the key properties of ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene?
ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene has a molecular weight of 593.78 g/mol, XLogP of 8.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene is sourced from PubChem (CID 142226351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).