4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid

C25H29NO4 — CID 54054546

IUPAC4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
SMILESCCCCCCOc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C25H29NO4/c1-2-3-4-7-17-30-20-14-12-19(13-15-20)25(29)22-18-26(16-8-11-24(27)28)23-10-6-5-9-21(22)23/h5-6,9-10,12-15,18H,2-4,7-8,11,16-17H2,1H3,(H,27,28)
InChIKeyLVIJUJLOBQHPPO-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.70
Rot. Bonds12

About 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid

4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid (PubChem CID 54054546) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
PubChem CID54054546
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
SMILESCCCCCCOc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C25H29NO4/c1-2-3-4-7-17-30-20-14-12-19(13-15-20)25(29)22-18-26(16-8-11-24(27)28)23-10-6-5-9-21(22)23/h5-6,9-10,12-15,18H,2-4,7-8,11,16-17H2,1H3,(H,27,28)
InChIKeyLVIJUJLOBQHPPO-UHFFFAOYSA-N
XLogP5.70
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid
CID 56988647
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid
CID 67873713
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024781
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
CID 11005386
1-butyl-3-(4-methoxybenzoyl)quinolin-4-one
CID 23634666
4-(3-undec-2-enoylindol-1-yl)butanoic acid
CID 54552278
4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 67839955

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid (CID 54054546) is 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid is CCCCCCOc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid?
The InChIKey is LVIJUJLOBQHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-2-3-4-7-17-30-20-14-12-19(13-15-20)25(29)22-18-26(16-8-11-24(27)28)23-10-6-5-9-21(22)23/h5-6,9-10,12-15,18H,2-4,7-8,11,16-17H2,1H3,(H,27,28).
What are the key properties of 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid?
4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid has a molecular weight of 407.51 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid is sourced from PubChem (CID 54054546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).