3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid

C29H26N2O3 — CID 3010839

IUPAC3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid
SMILESNCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(COc3ccc4ccccc4c3)cc12
InChIInChI=1S/C29H26N2O3/c30-13-12-25-18-31(17-20-4-3-7-24(14-20)29(32)33)28-11-8-21(15-27(25)28)19-34-26-10-9-22-5-1-2-6-23(22)16-26/h1-11,14-16,18H,12-13,17,19,30H2,(H,32,33)
InChIKeyIDZJPMCTLKXFQY-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.62
Rot. Bonds8

About 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid

3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid (PubChem CID 3010839) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid
PubChem CID3010839
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid
SMILESNCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(COc3ccc4ccccc4c3)cc12
InChIInChI=1S/C29H26N2O3/c30-13-12-25-18-31(17-20-4-3-7-24(14-20)29(32)33)28-11-8-21(15-27(25)28)19-34-26-10-9-22-5-1-2-6-23(22)16-26/h1-11,14-16,18H,12-13,17,19,30H2,(H,32,33)
InChIKeyIDZJPMCTLKXFQY-UHFFFAOYSA-N
XLogP5.62
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid (CID 3010839) is 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid is NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(COc3ccc4ccccc4c3)cc12.
What is the InChIKey of 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid?
The InChIKey is IDZJPMCTLKXFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c30-13-12-25-18-31(17-20-4-3-7-24(14-20)29(32)33)28-11-8-21(15-27(25)28)19-34-26-10-9-22-5-1-2-6-23(22)16-26/h1-11,14-16,18H,12-13,17,19,30H2,(H,32,33).
What are the key properties of 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid?
3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid has a molecular weight of 450.54 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 3010839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).