4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate

C21H28N2O4 — CID 129236224

IUPAC4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate
SMILESC=CNCCCCOC(=O)c1c[nH]c2cc(OC(=O)C(C)(C)C)cc(C)c12
InChIInChI=1S/C21H28N2O4/c1-6-22-9-7-8-10-26-19(24)16-13-23-17-12-15(11-14(2)18(16)17)27-20(25)21(3,4)5/h6,11-13,22-23H,1,7-10H2,2-5H3
InChIKeyYFOJJDYGSQZTJC-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.10
Rot. Bonds8

About 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate

4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate (PubChem CID 129236224) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate
PubChem CID129236224
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate
SMILESC=CNCCCCOC(=O)c1c[nH]c2cc(OC(=O)C(C)(C)C)cc(C)c12
InChIInChI=1S/C21H28N2O4/c1-6-22-9-7-8-10-26-19(24)16-13-23-17-12-15(11-14(2)18(16)17)27-20(25)21(3,4)5/h6,11-13,22-23H,1,7-10H2,2-5H3
InChIKeyYFOJJDYGSQZTJC-UHFFFAOYSA-N
XLogP4.10
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(ethenylamino)butyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
CID 129236434
6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
CID 123283995
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate
CID 84740886
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
CID 134504834
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate
CID 143147613
2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 139687085
6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate
CID 102279109
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045

Frequently Asked Questions

What is the IUPAC name of 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate?
The IUPAC name of 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate (CID 129236224) is 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate is C=CNCCCCOC(=O)c1c[nH]c2cc(OC(=O)C(C)(C)C)cc(C)c12.
What is the InChIKey of 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate?
The InChIKey is YFOJJDYGSQZTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-6-22-9-7-8-10-26-19(24)16-13-23-17-12-15(11-14(2)18(16)17)27-20(25)21(3,4)5/h6,11-13,22-23H,1,7-10H2,2-5H3.
What are the key properties of 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate?
4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethenylamino)butyl 6-(2,2-dimethylpropanoyloxy)-4-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 129236224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).