methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate

C18H23NO2 — CID 14066673

IUPACmethyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate
SMILESC=CC(C)c1c(CCCC)n(C(=O)OC)c2ccccc12
InChIInChI=1S/C18H23NO2/c1-5-7-11-16-17(13(3)6-2)14-10-8-9-12-15(14)19(16)18(20)21-4/h6,8-10,12-13H,2,5,7,11H2,1,3-4H3
InChIKeyXKXROLUPNLLNKN-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.89
Rot. Bonds5

About methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate

methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate (PubChem CID 14066673) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate
PubChem CID14066673
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate
SMILESC=CC(C)c1c(CCCC)n(C(=O)OC)c2ccccc12
InChIInChI=1S/C18H23NO2/c1-5-7-11-16-17(13(3)6-2)14-10-8-9-12-15(14)19(16)18(20)21-4/h6,8-10,12-13H,2,5,7,11H2,1,3-4H3
InChIKeyXKXROLUPNLLNKN-UHFFFAOYSA-N
XLogP4.89
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate
CID 14066683
methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate
CID 14066678
3-butan-2-yl-2-butyl-1-methylindole
CID 134480069
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate
CID 118386708
2-butyl-1-methylindole-3-carboxylic acid
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3,4-dibutyl-2-oxoquinoline-1-carboxamide
CID 121348479
methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
CID 16724031
1-carbazol-9-yl-2-methylbutan-1-one
CID 58981488
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307
1-(3-methoxycarbazol-9-yl)pentan-1-one
CID 153297253
N-(4-butylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030767

Frequently Asked Questions

What is the IUPAC name of methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate?
The IUPAC name of methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate (CID 14066673) is methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate.
What is the SMILES notation for methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate?
The canonical SMILES for methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate is C=CC(C)c1c(CCCC)n(C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate?
The InChIKey is XKXROLUPNLLNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-7-11-16-17(13(3)6-2)14-10-8-9-12-15(14)19(16)18(20)21-4/h6,8-10,12-13H,2,5,7,11H2,1,3-4H3.
What are the key properties of methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate?
methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate is sourced from PubChem (CID 14066673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).