2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid

C15H19NO3 — CID 82666117

IUPAC2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
SMILESCOc1cccc2c(C(C(=O)O)C(C)C)cn(C)c12
InChIInChI=1S/C15H19NO3/c1-9(2)13(15(17)18)11-8-16(3)14-10(11)6-5-7-12(14)19-4/h5-9,13H,1-4H3,(H,17,18)
InChIKeyTXYPSSGQENEEQC-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.01
Rot. Bonds4

About 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid

2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid (PubChem CID 82666117) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
PubChem CID82666117
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
SMILESCOc1cccc2c(C(C(=O)O)C(C)C)cn(C)c12
InChIInChI=1S/C15H19NO3/c1-9(2)13(15(17)18)11-8-16(3)14-10(11)6-5-7-12(14)19-4/h5-9,13H,1-4H3,(H,17,18)
InChIKeyTXYPSSGQENEEQC-UHFFFAOYSA-N
XLogP3.01
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-methoxy-1-methylindol-3-yl)-N-methylethanamine
CID 83860032
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid
CID 82278744
methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate
CID 82666025
8-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one
CID 115063489
5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one
CID 115063414
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
ethyl 2-hydroxy-2-(7-methoxy-1-propan-2-ylindol-3-yl)acetate
CID 115073347
(7-methoxy-1-methylindol-3-yl)-piperazin-1-ylmethanone
CID 95432983
3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid
CID 82278709
1-(7-methoxy-1-methylindol-3-yl)-N-methylmethanamine
CID 22139134

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid (CID 82666117) is 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid is COc1cccc2c(C(C(=O)O)C(C)C)cn(C)c12.
What is the InChIKey of 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid?
The InChIKey is TXYPSSGQENEEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9(2)13(15(17)18)11-8-16(3)14-10(11)6-5-7-12(14)19-4/h5-9,13H,1-4H3,(H,17,18).
What are the key properties of 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid?
2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 82666117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).