3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid

C24H28N2O3 — CID 14753042

IUPAC3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid
SMILESCCCCC(CC)C(=O)Nc1ccc2ccn(Cc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C24H28N2O3/c1-3-5-8-18(4-2)23(27)25-21-11-10-19-12-13-26(22(19)15-21)16-17-7-6-9-20(14-17)24(28)29/h6-7,9-15,18H,3-5,8,16H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyYQIAAAICTLPEOU-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.54
Rot. Bonds9

About 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid

3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid (PubChem CID 14753042) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid
PubChem CID14753042
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid
SMILESCCCCC(CC)C(=O)Nc1ccc2ccn(Cc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C24H28N2O3/c1-3-5-8-18(4-2)23(27)25-21-11-10-19-12-13-26(22(19)15-21)16-17-7-6-9-20(14-17)24(28)29/h6-7,9-15,18H,3-5,8,16H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyYQIAAAICTLPEOU-UHFFFAOYSA-N
XLogP5.54
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid (CID 14753042) is 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid is CCCCC(CC)C(=O)Nc1ccc2ccn(Cc3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid?
The InChIKey is YQIAAAICTLPEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-3-5-8-18(4-2)23(27)25-21-11-10-19-12-13-26(22(19)15-21)16-17-7-6-9-20(14-17)24(28)29/h6-7,9-15,18H,3-5,8,16H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid?
3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14753042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).