methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate

C19H23NO2 — CID 14066683

IUPACmethyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate
SMILESC=C/C=C/Cc1c(CCCC)n(C(=O)OC)c2ccccc12
InChIInChI=1S/C19H23NO2/c1-4-6-8-11-15-16-12-9-10-14-18(16)20(19(21)22-3)17(15)13-7-5-2/h4,6,8-10,12,14H,1,5,7,11,13H2,2-3H3/b8-6+
InChIKeyKBZZCVVIHSZJMP-SOFGYWHQSA-N
MW297.40 g/mol
LogP4.88
Rot. Bonds6

About methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate

methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate (PubChem CID 14066683) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate
PubChem CID14066683
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namemethyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate
SMILESC=C/C=C/Cc1c(CCCC)n(C(=O)OC)c2ccccc12
InChIInChI=1S/C19H23NO2/c1-4-6-8-11-15-16-12-9-10-14-18(16)20(19(21)22-3)17(15)13-7-5-2/h4,6,8-10,12,14H,1,5,7,11,13H2,2-3H3/b8-6+
InChIKeyKBZZCVVIHSZJMP-SOFGYWHQSA-N
XLogP4.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate
CID 14066678
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
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591
ethenyl carbazole-9-carboxylate
CID 21059227
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
3-formyl-2-tetradecoxyindole-1-carboxylic acid
CID 170943333
9-hepta-2,4,6-trien-2-ylcarbazole
CID 123951292
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate?
The IUPAC name of methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate (CID 14066683) is methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate.
What is the SMILES notation for methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate?
The canonical SMILES for methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate is C=C/C=C/Cc1c(CCCC)n(C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate?
The InChIKey is KBZZCVVIHSZJMP-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-6-8-11-15-16-12-9-10-14-18(16)20(19(21)22-3)17(15)13-7-5-2/h4,6,8-10,12,14H,1,5,7,11,13H2,2-3H3/b8-6+.
What are the key properties of methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate?
methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 4.88, 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-[(2E)-penta-2,4-dienyl]indole-1-carboxylate is sourced from PubChem (CID 14066683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).