2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid

C18H17NO3 — CID 43825861

IUPAC2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO3/c1-22-15-6-4-5-13(9-15)11-19-12-14(10-18(20)21)16-7-2-3-8-17(16)19/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyQYNVBYUKDQVIGK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.33
Rot. Bonds5

About 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid

2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid (PubChem CID 43825861) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
PubChem CID43825861
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO3/c1-22-15-6-4-5-13(9-15)11-19-12-14(10-18(20)21)16-7-2-3-8-17(16)19/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyQYNVBYUKDQVIGK-UHFFFAOYSA-N
XLogP3.33
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate
CID 68812855
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
4-[1-[(3-fluorophenyl)methyl]indol-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 154688026
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-propylacetamide
CID 41109158
3-(2-iodophenyl)-1-[(3-methoxyphenyl)methyl]indole
CID 11328100
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
N-(2,4-dimethoxyphenyl)-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]acetamide
CID 41133307
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid (CID 43825861) is 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid is COc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1.
What is the InChIKey of 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is QYNVBYUKDQVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-15-6-4-5-13(9-15)11-19-12-14(10-18(20)21)16-7-2-3-8-17(16)19/h2-9,12H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 43825861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).