(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid

C14H18N2O4 — CID 61201079

IUPAC(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCOCCNC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-2-20-8-7-15-14(19)16-11-6-4-3-5-10(11)9-12(16)13(17)18/h3-6,12H,2,7-9H2,1H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyABLHLNAVKPDDBF-LBPRGKRZSA-N
MW278.31 g/mol
LogP1.25
Rot. Bonds5

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

(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 61201079) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID61201079
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCOCCNC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-2-20-8-7-15-14(19)16-11-6-4-3-5-10(11)9-12(16)13(17)18/h3-6,12H,2,7-9H2,1H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyABLHLNAVKPDDBF-LBPRGKRZSA-N
XLogP1.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[ethyl(methyl)amino]ethylcarbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62636188
(2S)-1-(2-methylprop-2-enylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104940149
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
1-[3-(dimethylamino)propylcarbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61190065
1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 63227411
(2S)-1-(3-cyclopropylpropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104876622
(2S)-1-(2,3-dimethylbutylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 64599026
(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 106330706
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821
1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565258
(2S)-2-N-methyl-1-N-(2-phenylethyl)-2,3-dihydroindole-1,2-dicarboxamide
CID 41232413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (CID 61201079) is (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is CCOCCNC(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is ABLHLNAVKPDDBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-20-8-7-15-14(19)16-11-6-4-3-5-10(11)9-12(16)13(17)18/h3-6,12H,2,7-9H2,1H3,(H,15,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 61201079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).