3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid

C31H51NO3 — CID 70340163

IUPAC3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCn1c(C)c(CCC(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C31H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-26(2)28(21-23-31(33)34)29-25-27(35-3)20-22-30(29)32/h20,22,25H,4-19,21,23-24H2,1-3H3,(H,33,34)
InChIKeyYJHMNEVZKOFWMS-UHFFFAOYSA-N
MW485.75 g/mol
LogP9.24
Rot. Bonds21

About 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid

3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid (PubChem CID 70340163) has the molecular formula C31H51NO3 and a molecular weight of 485.75 g/mol. Its IUPAC name is 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
PubChem CID70340163
Molecular FormulaC31H51NO3
Molecular Weight485.75 g/mol
Exact Mass485.39
IUPAC Name3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCn1c(C)c(CCC(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C31H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-26(2)28(21-23-31(33)34)29-25-27(35-3)20-22-30(29)32/h20,22,25H,4-19,21,23-24H2,1-3H3,(H,33,34)
InChIKeyYJHMNEVZKOFWMS-UHFFFAOYSA-N
XLogP9.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-(5-methoxy-2-methyl-1-octylindol-3-yl)acetohydrazide
CID 70239958
4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
CID 82500817
5-methoxy-1,2-dimethyl-3-pentylindole
CID 129194157
3-butyl-5-methoxy-1,2-dimethylindole
CID 129194050
6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
CID 67023990
3-(3-ethyl-5-methoxy-1-methylindol-2-yl)propanoic acid
CID 138718173
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
CID 23368755
2-(1-ethyl-6-methoxy-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82248163
9-butyl-3-methoxycarbazole
CID 132503458
7-methoxy-9-pentylcarbazole-3-carboxylic acid
CID 66739603

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid (CID 70340163) is 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid is CCCCCCCCCCCCCCCCCCn1c(C)c(CCC(=O)O)c2cc(OC)ccc21.
What is the InChIKey of 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid?
The InChIKey is YJHMNEVZKOFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-26(2)28(21-23-31(33)34)29-25-27(35-3)20-22-30(29)32/h20,22,25H,4-19,21,23-24H2,1-3H3,(H,33,34).
What are the key properties of 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid?
3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid has a molecular weight of 485.75 g/mol, XLogP of 9.24, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid is sourced from PubChem (CID 70340163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).