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

C16H15NO3S — CID 124574032

IUPAC(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c(C)s1
InChIInChI=1S/C16H15NO3S/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
InChIKeyBTMGKTHCKTULOB-CYBMUJFWSA-N
MW301.37 g/mol
LogP3.19
Rot. Bonds2

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

(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 124574032) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID124574032
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c(C)s1
InChIInChI=1S/C16H15NO3S/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
InChIKeyBTMGKTHCKTULOB-CYBMUJFWSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574031
1-(4,5-dimethylthiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564421
(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-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 107959682
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574042
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
1-(2-methylquinoline-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691663
1-(5-ethyl-4-methylthiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691318
1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691160
(3S)-1-(5-chlorothiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574015
(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 99631997

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 124574032) is (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c(C)s1.
What is the InChIKey of (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is BTMGKTHCKTULOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15NO3S/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-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.19, 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-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 124574032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).