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

C16H22N2O3 — CID 106330706

IUPAC(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCC(C)(CC)NC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-4-16(3,5-2)17-15(21)18-12-9-7-6-8-11(12)10-13(18)14(19)20/h6-9,13H,4-5,10H2,1-3H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyHWDWKTQGCLGMIH-ZDUSSCGKSA-N
MW290.36 g/mol
LogP2.79
Rot. Bonds4

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

(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 106330706) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID106330706
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCC(C)(CC)NC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-4-16(3,5-2)17-15(21)18-12-9-7-6-8-11(12)10-13(18)14(19)20/h6-9,13H,4-5,10H2,1-3H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyHWDWKTQGCLGMIH-ZDUSSCGKSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(2-amino-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 79805266
1-[2-(ethylamino)-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62837015
1-[methyl(2-methylbutan-2-yl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 63957255
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 65270017
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(2-methylprop-2-enylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104940149
(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
1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 63227411
(2S)-1-(2,3-dimethylbutylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 64599026
(2S)-1-(1-methylsulfanylbutan-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104867149
(2S)-1-(3-cyclopropylpropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104876622

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (CID 106330706) is (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is CCC(C)(CC)NC(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is HWDWKTQGCLGMIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-16(3,5-2)17-15(21)18-12-9-7-6-8-11(12)10-13(18)14(19)20/h6-9,13H,4-5,10H2,1-3H3,(H,17,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 106330706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).