2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid

C18H18N2O3 — CID 23368789

IUPAC2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1cccnc1
InChIInChI=1S/C18H18N2O3/c1-12-15(9-18(21)22)16-8-14(23-2)5-6-17(16)20(12)11-13-4-3-7-19-10-13/h3-8,10H,9,11H2,1-2H3,(H,21,22)
InChIKeyLMPYHJJYTVSYMM-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.03
Rot. Bonds5

About 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid

2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid (PubChem CID 23368789) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
PubChem CID23368789
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1cccnc1
InChIInChI=1S/C18H18N2O3/c1-12-15(9-18(21)22)16-8-14(23-2)5-6-17(16)20(12)11-13-4-3-7-19-10-13/h3-8,10H,9,11H2,1-2H3,(H,21,22)
InChIKeyLMPYHJJYTVSYMM-UHFFFAOYSA-N
XLogP3.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
CID 23368755
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
CID 21191871
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
2-(1-ethyl-6-methoxy-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82248163
2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
2-[1-[(3-aminophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10712051
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid (CID 23368789) is 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1cccnc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid?
The InChIKey is LMPYHJJYTVSYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-15(9-18(21)22)16-8-14(23-2)5-6-17(16)20(12)11-13-4-3-7-19-10-13/h3-8,10H,9,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid has a molecular weight of 310.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 23368789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).