4-(3-undec-2-enoylindol-1-yl)butanoic acid

C23H31NO3 — CID 54552278

IUPAC4-(3-undec-2-enoylindol-1-yl)butanoic acid
SMILESCCCCCCCCC=CC(=O)c1cn(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-9-15-22(25)20-18-24(17-12-16-23(26)27)21-14-11-10-13-19(20)21/h9-11,13-15,18H,2-8,12,16-17H2,1H3,(H,26,27)
InChIKeyZKSQYFHXNLBYCP-UHFFFAOYSA-N
MW369.51 g/mol
LogP6.00
Rot. Bonds13

About 4-(3-undec-2-enoylindol-1-yl)butanoic acid

4-(3-undec-2-enoylindol-1-yl)butanoic acid (PubChem CID 54552278) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-(3-undec-2-enoylindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-undec-2-enoylindol-1-yl)butanoic acid
PubChem CID54552278
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name4-(3-undec-2-enoylindol-1-yl)butanoic acid
SMILESCCCCCCCCC=CC(=O)c1cn(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-9-15-22(25)20-18-24(17-12-16-23(26)27)21-14-11-10-13-19(20)21/h9-11,13-15,18H,2-8,12,16-17H2,1H3,(H,26,27)
InChIKeyZKSQYFHXNLBYCP-UHFFFAOYSA-N
XLogP6.00
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one
CID 138453847
4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid
CID 54369650
4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid
CID 54387012
4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
CID 54054546
4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
CID 22400520
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
CID 86268508
(E)-1-(1H-indol-3-yl)non-2-en-1-one
CID 22400476
(E)-1-(1H-indol-3-yl)dec-2-en-1-one
CID 22400542

Frequently Asked Questions

What is the IUPAC name of 4-(3-undec-2-enoylindol-1-yl)butanoic acid?
The IUPAC name of 4-(3-undec-2-enoylindol-1-yl)butanoic acid (CID 54552278) is 4-(3-undec-2-enoylindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-undec-2-enoylindol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-undec-2-enoylindol-1-yl)butanoic acid is CCCCCCCCC=CC(=O)c1cn(CCCC(=O)O)c2ccccc12.
What is the InChIKey of 4-(3-undec-2-enoylindol-1-yl)butanoic acid?
The InChIKey is ZKSQYFHXNLBYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-9-15-22(25)20-18-24(17-12-16-23(26)27)21-14-11-10-13-19(20)21/h9-11,13-15,18H,2-8,12,16-17H2,1H3,(H,26,27).
What are the key properties of 4-(3-undec-2-enoylindol-1-yl)butanoic acid?
4-(3-undec-2-enoylindol-1-yl)butanoic acid has a molecular weight of 369.51 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-undec-2-enoylindol-1-yl)butanoic acid is sourced from PubChem (CID 54552278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).