3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid

C29H37NO4 — CID 10600179

IUPAC3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid
SMILESCCCCCCCCCCOc1cccc(CCC(=O)c2c(C(=O)O)n(C)c3ccccc23)c1
InChIInChI=1S/C29H37NO4/c1-3-4-5-6-7-8-9-12-20-34-23-15-13-14-22(21-23)18-19-26(31)27-24-16-10-11-17-25(24)30(2)28(27)29(32)33/h10-11,13-17,21H,3-9,12,18-20H2,1-2H3,(H,32,33)
InChIKeyWWLZFTGMRWDZKT-UHFFFAOYSA-N
MW463.62 g/mol
LogP7.21
Rot. Bonds15

About 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid

3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid (PubChem CID 10600179) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid
PubChem CID10600179
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid
SMILESCCCCCCCCCCOc1cccc(CCC(=O)c2c(C(=O)O)n(C)c3ccccc23)c1
InChIInChI=1S/C29H37NO4/c1-3-4-5-6-7-8-9-12-20-34-23-15-13-14-22(21-23)18-19-26(31)27-24-16-10-11-17-25(24)30(2)28(27)29(32)33/h10-11,13-17,21H,3-9,12,18-20H2,1-2H3,(H,32,33)
InChIKeyWWLZFTGMRWDZKT-UHFFFAOYSA-N
XLogP7.21
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.21
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

methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-(3-octoxyphenyl)ethanol
CID 141227544
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
4-(3-pentadecylphenoxy)butanamide
CID 22354511
4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid
CID 67809428
5-(3-propylphenoxy)pentan-1-ol
CID 174619714
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid (CID 10600179) is 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid is CCCCCCCCCCOc1cccc(CCC(=O)c2c(C(=O)O)n(C)c3ccccc23)c1.
What is the InChIKey of 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid?
The InChIKey is WWLZFTGMRWDZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-3-4-5-6-7-8-9-12-20-34-23-15-13-14-22(21-23)18-19-26(31)27-24-16-10-11-17-25(24)30(2)28(27)29(32)33/h10-11,13-17,21H,3-9,12,18-20H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid?
3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid has a molecular weight of 463.62 g/mol, XLogP of 7.21, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 10600179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).