methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate

C18H22ClNO2 — CID 14066678

IUPACmethyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate
SMILESCCCCc1c(C/C=C/CCl)c2ccccc2n1C(=O)OC
InChIInChI=1S/C18H22ClNO2/c1-3-4-11-16-15(10-7-8-13-19)14-9-5-6-12-17(14)20(16)18(21)22-2/h5-9,12H,3-4,10-11,13H2,1-2H3/b8-7+
InChIKeyQKBYVRGQTJYOOR-BQYQJAHWSA-N
MW319.83 g/mol
LogP4.94
Rot. Bonds6

About methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate

methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate (PubChem CID 14066678) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate
PubChem CID14066678
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Namemethyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate
SMILESCCCCc1c(C/C=C/CCl)c2ccccc2n1C(=O)OC
InChIInChI=1S/C18H22ClNO2/c1-3-4-11-16-15(10-7-8-13-19)14-9-5-6-12-17(14)20(16)18(21)22-2/h5-9,12H,3-4,10-11,13H2,1-2H3/b8-7+
InChIKeyQKBYVRGQTJYOOR-BQYQJAHWSA-N
XLogP4.94
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-but-3-en-2-yl-2-butylindole-1-carboxylate
CID 14066673
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate
CID 118386708
3,4-dibutyl-2-oxoquinoline-1-carboxamide
CID 121348479
2-hydroxy-3-pentylindole-1-carboxamide
CID 67810803
2-butyl-1-methylindole-3-carboxylic acid
CID 18505279
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
3-formyl-2-tetradecoxyindole-1-carboxylic acid
CID 170943333
3-butyl-4-chloro-1-phenylquinolin-2-one
CID 139216420
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate?
The IUPAC name of methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate (CID 14066678) is methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate.
What is the SMILES notation for methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate?
The canonical SMILES for methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate is CCCCc1c(C/C=C/CCl)c2ccccc2n1C(=O)OC.
What is the InChIKey of methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate?
The InChIKey is QKBYVRGQTJYOOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-3-4-11-16-15(10-7-8-13-19)14-9-5-6-12-17(14)20(16)18(21)22-2/h5-9,12H,3-4,10-11,13H2,1-2H3/b8-7+.
What are the key properties of methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate?
methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate has a molecular weight of 319.83 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate is sourced from PubChem (CID 14066678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).