5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid

C15H15NO4 — CID 83969503

IUPAC5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)c(C)c2cc(OC)cc(OC)c21
InChIInChI=1S/C15H15NO4/c1-5-6-16-13(15(17)18)9(2)11-7-10(19-3)8-12(20-4)14(11)16/h1,7-8H,6H2,2-4H3,(H,17,18)
InChIKeyZMNIBIGIHQTIDS-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.30
Rot. Bonds4

About 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid

5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid (PubChem CID 83969503) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
PubChem CID83969503
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)c(C)c2cc(OC)cc(OC)c21
InChIInChI=1S/C15H15NO4/c1-5-6-16-13(15(17)18)9(2)11-7-10(19-3)8-12(20-4)14(11)16/h1,7-8H,6H2,2-4H3,(H,17,18)
InChIKeyZMNIBIGIHQTIDS-UHFFFAOYSA-N
XLogP2.30
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethoxy-3-methyl-1-prop-2-enylindole-2-carboxylic acid
CID 83969493
5-ethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid
CID 83969413
methyl 5,7-dimethoxy-1,3-dimethylindole-2-carboxylate
CID 15395202
3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid
CID 84616653
2-(5,7-dimethoxy-2,3-dimethylindol-1-yl)ethanamine
CID 82498803
1-ethyl-6-methoxy-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82246138
1-(5,7-dimethoxy-1,2-dimethylindol-3-yl)propan-2-one
CID 82500836
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 40885790
3-(5,7-dimethoxy-1-methylindol-3-yl)propanoic acid
CID 82501282
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
2-(6,8-dimethoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)acetic acid
CID 82240093
7-methoxy-1,2,3-trimethylindole-5-carboxylic acid
CID 84696644

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
The IUPAC name of 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid (CID 83969503) is 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid.
What is the SMILES notation for 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
The canonical SMILES for 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid is C#CCn1c(C(=O)O)c(C)c2cc(OC)cc(OC)c21.
What is the InChIKey of 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
The InChIKey is ZMNIBIGIHQTIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-5-6-16-13(15(17)18)9(2)11-7-10(19-3)8-12(20-4)14(11)16/h1,7-8H,6H2,2-4H3,(H,17,18).
What are the key properties of 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid?
5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-methyl-1-prop-2-ynylindole-2-carboxylic acid is sourced from PubChem (CID 83969503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).