4-(3-tridecanoylindol-1-yl)butanoic acid

C25H37NO3 — CID 22400493

IUPAC4-(3-tridecanoylindol-1-yl)butanoic acid
SMILESCCCCCCCCCCCCC(=O)c1cn(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C25H37NO3/c1-2-3-4-5-6-7-8-9-10-11-17-24(27)22-20-26(19-14-18-25(28)29)23-16-13-12-15-21(22)23/h12-13,15-16,20H,2-11,14,17-19H2,1H3,(H,28,29)
InChIKeyDQLBQBJZZDRXHC-UHFFFAOYSA-N
MW399.58 g/mol
LogP7.00
Rot. Bonds16

About 4-(3-tridecanoylindol-1-yl)butanoic acid

4-(3-tridecanoylindol-1-yl)butanoic acid (PubChem CID 22400493) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-(3-tridecanoylindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-tridecanoylindol-1-yl)butanoic acid
PubChem CID22400493
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name4-(3-tridecanoylindol-1-yl)butanoic acid
SMILESCCCCCCCCCCCCC(=O)c1cn(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C25H37NO3/c1-2-3-4-5-6-7-8-9-10-11-17-24(27)22-20-26(19-14-18-25(28)29)23-16-13-12-15-21(22)23/h12-13,15-16,20H,2-11,14,17-19H2,1H3,(H,28,29)
InChIKeyDQLBQBJZZDRXHC-UHFFFAOYSA-N
XLogP7.00
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
CID 22400520
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
4-(3-undec-2-enoylindol-1-yl)butanoic acid
CID 54552278
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
CID 54054546
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
CID 86268508
5-[3-(4-methylnaphthalene-1-carbonyl)indol-1-yl]pentanoic acid
CID 91864527
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-tridecanoylindol-1-yl)butanoic acid?
The IUPAC name of 4-(3-tridecanoylindol-1-yl)butanoic acid (CID 22400493) is 4-(3-tridecanoylindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-tridecanoylindol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-tridecanoylindol-1-yl)butanoic acid is CCCCCCCCCCCCC(=O)c1cn(CCCC(=O)O)c2ccccc12.
What is the InChIKey of 4-(3-tridecanoylindol-1-yl)butanoic acid?
The InChIKey is DQLBQBJZZDRXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3/c1-2-3-4-5-6-7-8-9-10-11-17-24(27)22-20-26(19-14-18-25(28)29)23-16-13-12-15-21(22)23/h12-13,15-16,20H,2-11,14,17-19H2,1H3,(H,28,29).
What are the key properties of 4-(3-tridecanoylindol-1-yl)butanoic acid?
4-(3-tridecanoylindol-1-yl)butanoic acid has a molecular weight of 399.58 g/mol, XLogP of 7.00, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tridecanoylindol-1-yl)butanoic acid is sourced from PubChem (CID 22400493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).