3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid

C14H17NO4 — CID 82501292

IUPAC3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid
SMILESCOc1cc(OC)c2c(C)c(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H17NO4/c1-8-10(4-5-13(16)17)15-11-6-9(18-2)7-12(19-3)14(8)11/h6-7,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyGOOZCOZLBQLMND-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.51
Rot. Bonds5

About 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid

3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid (PubChem CID 82501292) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid
PubChem CID82501292
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid
SMILESCOc1cc(OC)c2c(C)c(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H17NO4/c1-8-10(4-5-13(16)17)15-11-6-9(18-2)7-12(19-3)14(8)11/h6-7,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyGOOZCOZLBQLMND-UHFFFAOYSA-N
XLogP2.51
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)ethanamine
CID 82496387
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
CID 141206938
4-(3,4-dimethyl-1H-indol-2-yl)butanoic acid
CID 175063966
4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28745556
1,3,8,9-tetramethoxy-5H-phenanthridin-6-one
CID 12803228
3-(5,7-dimethoxy-1-methylindol-3-yl)propanoic acid
CID 82501282
5,7-dimethoxy-4-phenyl-1H-quinolin-2-one
CID 91614117
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid
CID 175274116

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid?
The IUPAC name of 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid (CID 82501292) is 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid is COc1cc(OC)c2c(C)c(CCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid?
The InChIKey is GOOZCOZLBQLMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-10(4-5-13(16)17)15-11-6-9(18-2)7-12(19-3)14(8)11/h6-7,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid?
3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 82501292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).