(4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione

C27H23NO3 — CID 102343595

IUPAC(4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione
SMILESCCCC/C=C1\c2ccccc2C(=O)OC12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C27H23NO3/c1-2-3-5-16-22-20-14-8-9-15-21(20)25(29)31-27(22)23-17-10-11-18-24(23)28(26(27)30)19-12-6-4-7-13-19/h4,6-18H,2-3,5H2,1H3/b22-16+
InChIKeyKSTGMBVXOUAAEC-CJLVFECKSA-N
MW409.49 g/mol
LogP6.00
Rot. Bonds4

About (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione

(4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione (PubChem CID 102343595) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione.

Molecular Properties

Compound Name(4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione
PubChem CID102343595
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name(4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione
SMILESCCCC/C=C1\c2ccccc2C(=O)OC12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C27H23NO3/c1-2-3-5-16-22-20-14-8-9-15-21(20)25(29)31-27(22)23-17-10-11-18-24(23)28(26(27)30)19-12-6-4-7-13-19/h4,6-18H,2-3,5H2,1H3/b22-16+
InChIKeyKSTGMBVXOUAAEC-CJLVFECKSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 3158987
N-(2,5-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005347
N-(2,4-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005443
N-(2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2953184
2-{[(3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}benzoic acid
CID 2982520
3-Methyl-1-oxo-isochroman-3-carboxylic acid o-tolylamide
CID 3158988
N-(4-ethylphenyl)-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 2958366
N-(2,3-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005272
3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 2960045
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4782126
3-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 3158990
N-(2,4-dimethylphenyl)-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 3158992

Frequently Asked Questions

What is the IUPAC name of (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione?
The IUPAC name of (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione (CID 102343595) is (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione.
What is the SMILES notation for (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione?
The canonical SMILES for (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione is CCCC/C=C1\c2ccccc2C(=O)OC12C(=O)N(c1ccccc1)c1ccccc12.
What is the InChIKey of (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione?
The InChIKey is KSTGMBVXOUAAEC-CJLVFECKSA-N. The full InChI is InChI=1S/C27H23NO3/c1-2-3-5-16-22-20-14-8-9-15-21(20)25(29)31-27(22)23-17-10-11-18-24(23)28(26(27)30)19-12-6-4-7-13-19/h4,6-18H,2-3,5H2,1H3/b22-16+.
What are the key properties of (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione?
(4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione has a molecular weight of 409.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'E)-4'-pentylidene-1-phenylspiro[indole-3,3'-isochromene]-1',2-dione is sourced from PubChem (CID 102343595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).