1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid

C15H16N2O3 — CID 116644685

IUPAC1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCC#CCCNC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C15H16N2O3/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,6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUBQNZRQOJKVZIM-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.80
Rot. Bonds3

About 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid

1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 116644685) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID116644685
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCC#CCCNC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C15H16N2O3/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,6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUBQNZRQOJKVZIM-UHFFFAOYSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566149
1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565258
1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
CID 107986860
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
1-N,3-N-bis(2-sulfanylethyl)-2,3-dihydroindole-1,3-dicarboxamide
CID 53475912
1-[(2,2-dimethylcyclopropyl)carbamoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565326
1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691790
1-(1H-pyrazol-4-ylmethylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564861
1-(1H-imidazol-5-ylmethylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564934
(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575403
1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564755

Frequently Asked Questions

What is the IUPAC name of 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid (CID 116644685) is 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid is CC#CCCNC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is UBQNZRQOJKVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/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,6,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid?
1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 116644685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).