methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate

C15H20N2O3 — CID 57070963

IUPACmethyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1CCCNC(C)=O
InChIInChI=1S/C15H20N2O3/c1-11(18)16-8-5-9-17-13-7-4-3-6-12(13)10-14(17)15(19)20-2/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,16,18)
InChIKeyAXYUVAUCLPMNSF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.12
Rot. Bonds5

About methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate

methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate (PubChem CID 57070963) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
PubChem CID57070963
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1CCCNC(C)=O
InChIInChI=1S/C15H20N2O3/c1-11(18)16-8-5-9-17-13-7-4-3-6-12(13)10-14(17)15(19)20-2/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,16,18)
InChIKeyAXYUVAUCLPMNSF-UHFFFAOYSA-N
XLogP1.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 142683779
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307
(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 92765074
N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 100517277
1-(3-fluoropropyl)-2,3-dihydroindole-2-carboxylic acid
CID 81113053
1-acetyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 20954390
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
N-(3-methoxypropyl)-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954507
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate (CID 57070963) is methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2ccccc2N1CCCNC(C)=O.
What is the InChIKey of methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate?
The InChIKey is AXYUVAUCLPMNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(18)16-8-5-9-17-13-7-4-3-6-12(13)10-14(17)15(19)20-2/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,16,18).
What are the key properties of methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate?
methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 57070963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).