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

C16H21NO3 — CID 23368755

IUPAC2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2CC(C)C
InChIInChI=1S/C16H21NO3/c1-10(2)9-17-11(3)13(8-16(18)19)14-7-12(20-4)5-6-15(14)17/h5-7,10H,8-9H2,1-4H3,(H,18,19)
InChIKeyCRFAKZUJQYZVMH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.24
Rot. Bonds5

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

2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid (PubChem CID 23368755) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
PubChem CID23368755
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2CC(C)C
InChIInChI=1S/C16H21NO3/c1-10(2)9-17-11(3)13(8-16(18)19)14-7-12(20-4)5-6-15(14)17/h5-7,10H,8-9H2,1-4H3,(H,18,19)
InChIKeyCRFAKZUJQYZVMH-UHFFFAOYSA-N
XLogP3.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-(1-ethyl-6-methoxy-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82248163
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
[5-butan-2-yloxy-2-methyl-1-(2-methylpropyl)indol-3-yl]methanamine
CID 133214787
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid
CID 19041694
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
CID 70340163
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid (CID 23368755) is 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC(C)C.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid?
The InChIKey is CRFAKZUJQYZVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)9-17-11(3)13(8-16(18)19)14-7-12(20-4)5-6-15(14)17/h5-7,10H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid has a molecular weight of 275.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid is sourced from PubChem (CID 23368755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).