1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid

C15H17NO4 — CID 79619823

IUPAC1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
SMILESCOC(=O)C(C)(C)Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C15H17NO4/c1-15(2,14(19)20-3)9-16-8-7-10-11(13(17)18)5-4-6-12(10)16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyRIZWLJXUNYLROP-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.54
Rot. Bonds4

About 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid

1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid (PubChem CID 79619823) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
PubChem CID79619823
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
SMILESCOC(=O)C(C)(C)Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C15H17NO4/c1-15(2,14(19)20-3)9-16-8-7-10-11(13(17)18)5-4-6-12(10)16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyRIZWLJXUNYLROP-UHFFFAOYSA-N
XLogP2.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
CID 121494134
methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate
CID 103427749
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-tert-butylindole-4-carboxylic acid
CID 68840218
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
CID 79620776
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate
CID 102912141
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid (CID 79619823) is 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid is COC(=O)C(C)(C)Cn1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid?
The InChIKey is RIZWLJXUNYLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,14(19)20-3)9-16-8-7-10-11(13(17)18)5-4-6-12(10)16/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid?
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid is sourced from PubChem (CID 79619823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).