[4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate

C23H21F2NO3 — CID 46918196

IUPAC[4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2(C3CCCCC3)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C23H21F2NO3/c1-2-19(27)29-16-10-8-15(9-11-16)23(14-6-4-3-5-7-14)17-12-13-18(24)20(25)21(17)26-22(23)28/h2,8-14H,1,3-7H2,(H,26,28)
InChIKeyKYSIPMTUJPMZJN-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.87
Rot. Bonds4

About [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate

[4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate (PubChem CID 46918196) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 g/mol. Its IUPAC name is [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate
PubChem CID46918196
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Name[4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2(C3CCCCC3)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C23H21F2NO3/c1-2-19(27)29-16-10-8-15(9-11-16)23(14-6-4-3-5-7-14)17-12-13-18(24)20(25)21(17)26-22(23)28/h2,8-14H,1,3-7H2,(H,26,28)
InChIKeyKYSIPMTUJPMZJN-UHFFFAOYSA-N
XLogP4.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate?
The IUPAC name of [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate (CID 46918196) is [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C2(C3CCCCC3)C(=O)Nc3c2ccc(F)c3F)cc1.
What is the InChIKey of [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate?
The InChIKey is KYSIPMTUJPMZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c1-2-19(27)29-16-10-8-15(9-11-16)23(14-6-4-3-5-7-14)17-12-13-18(24)20(25)21(17)26-22(23)28/h2,8-14H,1,3-7H2,(H,26,28).
What are the key properties of [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate?
[4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate has a molecular weight of 397.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclohexyl-6,7-difluoro-2-oxo-1H-indol-3-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 46918196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).