1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid

C16H18N2O3 — CID 106232456

IUPAC1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
SMILESC#CC(CCC)NC(=O)N1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H18N2O3/c1-3-5-13(4-2)17-16(21)18-9-8-11-10-12(15(19)20)6-7-14(11)18/h2,6-7,10,13H,3,5,8-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyFVQRKEBWOQWORL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.26
Rot. Bonds4

About 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid

1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid (PubChem CID 106232456) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
PubChem CID106232456
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
SMILESC#CC(CCC)NC(=O)N1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H18N2O3/c1-3-5-13(4-2)17-16(21)18-9-8-11-10-12(15(19)20)6-7-14(11)18/h2,6-7,10,13H,3,5,8-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyFVQRKEBWOQWORL-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(hexan-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 62118793
1-(2-methylbutylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 62691645
1-acetyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 30886490
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-(2,3-dimethylbutylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 64596792
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
N-[(1S)-1-phenylbutyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 51959111
1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869
1-(2-aminopentanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157588
1-[methyl(pentan-3-yl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61201023
1-[butan-2-yl(ethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61199095
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
CID 82258792

Frequently Asked Questions

What is the IUPAC name of 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid (CID 106232456) is 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid is C#CC(CCC)NC(=O)N1CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is FVQRKEBWOQWORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-5-13(4-2)17-16(21)18-9-8-11-10-12(15(19)20)6-7-14(11)18/h2,6-7,10,13H,3,5,8-9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid?
1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-1-yn-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 106232456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).