(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid

C16H15NO4 — CID 124574042

IUPAC(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c(C)o1
InChIInChI=1S/C16H15NO4/c1-9-7-12(10(2)21-9)15(18)17-8-13(16(19)20)11-5-3-4-6-14(11)17/h3-7,13H,8H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyYQLZCMBCSNLLLW-CYBMUJFWSA-N
MW285.30 g/mol
LogP2.73
Rot. Bonds2

About (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid

(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 124574042) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID124574042
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c(C)o1
InChIInChI=1S/C16H15NO4/c1-9-7-12(10(2)21-9)15(18)17-8-13(16(19)20)11-5-3-4-6-14(11)17/h3-7,13H,8H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyYQLZCMBCSNLLLW-CYBMUJFWSA-N
XLogP2.73
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 63235783
(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574032
(3R)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574031
(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 99631997
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107
1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565160
1-(2-methylquinoline-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691663
1-(3-methyl-1,2-oxazole-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564086
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564886
(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574082
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691469
1-(4,5-dimethylthiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564421

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 124574042) is (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c(C)o1.
What is the InChIKey of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is YQLZCMBCSNLLLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-7-12(10(2)21-9)15(18)17-8-13(16(19)20)11-5-3-4-6-14(11)17/h3-7,13H,8H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 124574042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).