3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid

C24H27NO2 — CID 54398575

IUPAC3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid
SMILESCCCCC(c1ccc(C)cc1)n1ccc2cc(C(C)=CC(=O)O)ccc21
InChIInChI=1S/C24H27NO2/c1-4-5-6-22(19-9-7-17(2)8-10-19)25-14-13-21-16-20(11-12-23(21)25)18(3)15-24(26)27/h7-16,22H,4-6H2,1-3H3,(H,26,27)
InChIKeyVLTQPKZRRCEOPF-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.22
Rot. Bonds7

About 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid

3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid (PubChem CID 54398575) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid
PubChem CID54398575
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid
SMILESCCCCC(c1ccc(C)cc1)n1ccc2cc(C(C)=CC(=O)O)ccc21
InChIInChI=1S/C24H27NO2/c1-4-5-6-22(19-9-7-17(2)8-10-19)25-14-13-21-16-20(11-12-23(21)25)18(3)15-24(26)27/h7-16,22H,4-6H2,1-3H3,(H,26,27)
InChIKeyVLTQPKZRRCEOPF-UHFFFAOYSA-N
XLogP6.22
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid?
The IUPAC name of 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid (CID 54398575) is 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid.
What is the SMILES notation for 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid?
The canonical SMILES for 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid is CCCCC(c1ccc(C)cc1)n1ccc2cc(C(C)=CC(=O)O)ccc21.
What is the InChIKey of 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid?
The InChIKey is VLTQPKZRRCEOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-4-5-6-22(19-9-7-17(2)8-10-19)25-14-13-21-16-20(11-12-23(21)25)18(3)15-24(26)27/h7-16,22H,4-6H2,1-3H3,(H,26,27).
What are the key properties of 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid?
3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid has a molecular weight of 361.49 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-methylphenyl)pentyl]indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 54398575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).