4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid

C20H20N2O5 — CID 70053034

IUPAC4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid
SMILESNCCc1c[nH]c2ccc(OC(CC(=O)O)c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C20H20N2O5/c21-8-7-14-11-22-17-6-5-15(9-16(14)17)27-18(10-19(23)24)12-1-3-13(4-2-12)20(25)26/h1-6,9,11,18,22H,7-8,10,21H2,(H,23,24)(H,25,26)
InChIKeyXJTODTWHTKVIPA-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.96
Rot. Bonds8

About 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid

4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid (PubChem CID 70053034) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid
PubChem CID70053034
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid
SMILESNCCc1c[nH]c2ccc(OC(CC(=O)O)c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C20H20N2O5/c21-8-7-14-11-22-17-6-5-15(9-16(14)17)27-18(10-19(23)24)12-1-3-13(4-2-12)20(25)26/h1-6,9,11,18,22H,7-8,10,21H2,(H,23,24)(H,25,26)
InChIKeyXJTODTWHTKVIPA-UHFFFAOYSA-N
XLogP2.96
TPSA125.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid with MolForge

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Related Compounds

bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
CID 82380642
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
CID 54186822
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 57497989
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid?
The IUPAC name of 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid (CID 70053034) is 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid is NCCc1c[nH]c2ccc(OC(CC(=O)O)c3ccc(C(=O)O)cc3)cc12.
What is the InChIKey of 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid?
The InChIKey is XJTODTWHTKVIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c21-8-7-14-11-22-17-6-5-15(9-16(14)17)27-18(10-19(23)24)12-1-3-13(4-2-12)20(25)26/h1-6,9,11,18,22H,7-8,10,21H2,(H,23,24)(H,25,26).
What are the key properties of 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid?
4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid is sourced from PubChem (CID 70053034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).