1-(2-oxopropyl)indole-5-carboxylic acid

C12H11NO3 — CID 90317816

IUPAC1-(2-oxopropyl)indole-5-carboxylic acid
SMILESCC(=O)Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H11NO3/c1-8(14)7-13-5-4-9-6-10(12(15)16)2-3-11(9)13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIHFYUTMZSUUALN-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.93
Rot. Bonds3

About 1-(2-oxopropyl)indole-5-carboxylic acid

1-(2-oxopropyl)indole-5-carboxylic acid (PubChem CID 90317816) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(2-oxopropyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxopropyl)indole-5-carboxylic acid
PubChem CID90317816
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-(2-oxopropyl)indole-5-carboxylic acid
SMILESCC(=O)Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H11NO3/c1-8(14)7-13-5-4-9-6-10(12(15)16)2-3-11(9)13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIHFYUTMZSUUALN-UHFFFAOYSA-N
XLogP1.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 175926008
CID 175926008
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid
CID 63749471
1-[2-(cyclopentylamino)-2-oxoethyl]indole-5-carboxylic acid
CID 63748060
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
CID 46868198
1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid
CID 123395211
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
CID 113473794
1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid
CID 66153645

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopropyl)indole-5-carboxylic acid?
The IUPAC name of 1-(2-oxopropyl)indole-5-carboxylic acid (CID 90317816) is 1-(2-oxopropyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(2-oxopropyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(2-oxopropyl)indole-5-carboxylic acid is CC(=O)Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-oxopropyl)indole-5-carboxylic acid?
The InChIKey is IHFYUTMZSUUALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8(14)7-13-5-4-9-6-10(12(15)16)2-3-11(9)13/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 1-(2-oxopropyl)indole-5-carboxylic acid?
1-(2-oxopropyl)indole-5-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropyl)indole-5-carboxylic acid is sourced from PubChem (CID 90317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).