4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid

C31H32FNO4 — CID 169303397

IUPAC4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCCCCOc1ccc2c(c1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)c(C)c1
InChIInChI=1S/C31H32FNO4/c1-3-4-15-37-25-10-12-28-26(19-25)29(21-5-7-23(8-6-21)31(34)35)30(22-13-16-36-17-14-22)33(28)24-9-11-27(32)20(2)18-24/h5-12,18-19,22H,3-4,13-17H2,1-2H3,(H,34,35)
InChIKeyWJMQBLUUEJKMKZ-UHFFFAOYSA-N
MW501.60 g/mol
LogP7.52
Rot. Bonds8

About 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid

4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 169303397) has the molecular formula C31H32FNO4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID169303397
Molecular FormulaC31H32FNO4
Molecular Weight501.60 g/mol
Exact Mass501.23
IUPAC Name4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCCCCOc1ccc2c(c1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)c(C)c1
InChIInChI=1S/C31H32FNO4/c1-3-4-15-37-25-10-12-28-26(19-25)29(21-5-7-23(8-6-21)31(34)35)30(22-13-16-36-17-14-22)33(28)24-9-11-27(32)20(2)18-24/h5-12,18-19,22H,3-4,13-17H2,1-2H3,(H,34,35)
InChIKeyWJMQBLUUEJKMKZ-UHFFFAOYSA-N
XLogP7.52
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 57.52
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

Mk 3281
CID 49800096
Mrl24
CID 9958543
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CID 71816353
Iodoindomethacin
CID 447835
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
Mrl20
CID 10143056
4-fluorophenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate
CID 10813498
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10208548

Frequently Asked Questions

What is the IUPAC name of 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 169303397) is 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid is CCCCOc1ccc2c(c1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)c(C)c1.
What is the InChIKey of 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is WJMQBLUUEJKMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO4/c1-3-4-15-37-25-10-12-28-26(19-25)29(21-5-7-23(8-6-21)31(34)35)30(22-13-16-36-17-14-22)33(28)24-9-11-27(32)20(2)18-24/h5-12,18-19,22H,3-4,13-17H2,1-2H3,(H,34,35).
What are the key properties of 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 501.60 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 169303397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).