6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C16H17NO3 — CID 4028296

IUPAC6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCc2ccccc21
InChIInChI=1S/C16H17NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1-5,8,12-13H,6-7,9-10H2,(H,19,20)
InChIKeyCNNOPBWVYCWAAF-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.24
Rot. Bonds2

About 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 4028296) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID4028296
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCc2ccccc21
InChIInChI=1S/C16H17NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1-5,8,12-13H,6-7,9-10H2,(H,19,20)
InChIKeyCNNOPBWVYCWAAF-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 4028296) is 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)N1CCc2ccccc21.
What is the InChIKey of 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CNNOPBWVYCWAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1-5,8,12-13H,6-7,9-10H2,(H,19,20).
What are the key properties of 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroindole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4028296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).