methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate

C18H18N2O3 — CID 69120247

IUPACmethyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Cc2c[nH]c3ccc(N)cc23)cc1
InChIInChI=1S/C18H18N2O3/c1-22-18(21)11-23-15-5-2-12(3-6-15)8-13-10-20-17-7-4-14(19)9-16(13)17/h2-7,9-10,20H,8,11,19H2,1H3
InChIKeyLBUFYCARIMYOTN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate

methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate (PubChem CID 69120247) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate
PubChem CID69120247
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namemethyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Cc2c[nH]c3ccc(N)cc23)cc1
InChIInChI=1S/C18H18N2O3/c1-22-18(21)11-23-15-5-2-12(3-6-15)8-13-10-20-17-7-4-14(19)9-16(13)17/h2-7,9-10,20H,8,11,19H2,1H3
InChIKeyLBUFYCARIMYOTN-UHFFFAOYSA-N
XLogP2.89
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
CID 59909911
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 10890233
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
methyl 2-[3-amino-5-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 21029862
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-(4-propylphenoxy)acetate
CID 19911850
4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide
CID 157140650
2-[3-[2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]-1H-indol-5-yl]acetic acid
CID 91257622
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate (CID 69120247) is methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate is COC(=O)COc1ccc(Cc2c[nH]c3ccc(N)cc23)cc1.
What is the InChIKey of methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate?
The InChIKey is LBUFYCARIMYOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-22-18(21)11-23-15-5-2-12(3-6-15)8-13-10-20-17-7-4-14(19)9-16(13)17/h2-7,9-10,20H,8,11,19H2,1H3.
What are the key properties of methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate?
methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate has a molecular weight of 310.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 69120247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).