(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid

C14H18N2O3S — CID 103955199

IUPAC(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCSCCN(C)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-15(7-8-20-2)14(19)16-11-6-4-3-5-10(11)9-12(16)13(17)18/h3-6,12H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNOABVWAPJZDGQP-LBPRGKRZSA-N
MW294.38 g/mol
LogP1.92
Rot. Bonds4

About (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 103955199) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID103955199
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCSCCN(C)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-15(7-8-20-2)14(19)16-11-6-4-3-5-10(11)9-12(16)13(17)18/h3-6,12H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNOABVWAPJZDGQP-LBPRGKRZSA-N
XLogP1.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 63699600
(2S)-1-[cyclopropylmethyl(methyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61207294
(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895807
(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61206066
(2S)-1-[cyclobutylmethyl(methyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62856962
1-[methyl(3-methylbutan-2-yl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61202892
(2S)-1-[ethyl(2-hydroxyethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61208806
1-[methyl(2-methylbutan-2-yl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 63957255
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
1-[ethyl(2-methoxyethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61447430
(2S)-1-[1-methoxypropan-2-yl(methyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61452466

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid (CID 103955199) is (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid is CSCCN(C)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is NOABVWAPJZDGQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-15(7-8-20-2)14(19)16-11-6-4-3-5-10(11)9-12(16)13(17)18/h3-6,12H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 103955199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).