4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid

C21H16Cl2N2O3 — CID 54476057

IUPAC4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=C1CCCN(c2ccccc2)C1=O
InChIInChI=1S/C21H16Cl2N2O3/c22-13-10-16(23)18-15(19(21(27)28)24-17(18)11-13)9-12-5-4-8-25(20(12)26)14-6-2-1-3-7-14/h1-3,6-7,9-11,24H,4-5,8H2,(H,27,28)
InChIKeyXLQOULKRIADZTN-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.38
Rot. Bonds3

About 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid (PubChem CID 54476057) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
PubChem CID54476057
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=C1CCCN(c2ccccc2)C1=O
InChIInChI=1S/C21H16Cl2N2O3/c22-13-10-16(23)18-15(19(21(27)28)24-17(18)11-13)9-12-5-4-8-25(20(12)26)14-6-2-1-3-7-14/h1-3,6-7,9-11,24H,4-5,8H2,(H,27,28)
InChIKeyXLQOULKRIADZTN-UHFFFAOYSA-N
XLogP5.38
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid (CID 54476057) is 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=C1CCCN(c2ccccc2)C1=O.
What is the InChIKey of 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is XLQOULKRIADZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-13-10-16(23)18-15(19(21(27)28)24-17(18)11-13)9-12-5-4-8-25(20(12)26)14-6-2-1-3-7-14/h1-3,6-7,9-11,24H,4-5,8H2,(H,27,28).
What are the key properties of 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 415.28 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 54476057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).