(2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid

C15H20N2O3S — CID 104867149

IUPAC(2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCC(CSC)NC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-3-11(9-21-2)16-15(20)17-12-7-5-4-6-10(12)8-13(17)14(18)19/h4-7,11,13H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)/t11?,13-/m0/s1
InChIKeyBNRXWMKPRJNDMB-YUZLPWPTSA-N
MW308.40 g/mol
LogP2.35
Rot. Bonds5

About (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 104867149) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID104867149
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCC(CSC)NC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-3-11(9-21-2)16-15(20)17-12-7-5-4-6-10(12)8-13(17)14(18)19/h4-7,11,13H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)/t11?,13-/m0/s1
InChIKeyBNRXWMKPRJNDMB-YUZLPWPTSA-N
XLogP2.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61465604
(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 106330706
(2S)-1-(2,3-dimethylbutylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 64599026
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(2-methylprop-2-enylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104940149
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61201079
1-[2-[ethyl(methyl)amino]ethylcarbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62636188
(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103955199
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (CID 104867149) is (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is CCC(CSC)NC(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is BNRXWMKPRJNDMB-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-11(9-21-2)16-15(20)17-12-7-5-4-6-10(12)8-13(17)14(18)19/h4-7,11,13H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)/t11?,13-/m0/s1.
What are the key properties of (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 104867149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).