1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid

C15H20N2O3 — CID 80566149

IUPAC1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCCCCCNC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C15H20N2O3/c1-2-3-6-9-16-15(20)17-10-12(14(18)19)11-7-4-5-8-13(11)17/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyZRSTZAYVFDLACL-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.57
Rot. Bonds5

About 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid

1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80566149) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID80566149
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCCCCCNC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C15H20N2O3/c1-2-3-6-9-16-15(20)17-10-12(14(18)19)11-7-4-5-8-13(11)17/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyZRSTZAYVFDLACL-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid (CID 80566149) is 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid is CCCCCNC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is ZRSTZAYVFDLACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-6-9-16-15(20)17-10-12(14(18)19)11-7-4-5-8-13(11)17/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80566149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).