(5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione

C27H22F2N2O3 — CID 177461020

IUPAC(5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3\Nc4ccc(F)cc4C3(C)C)=C2O)=Nc2ccc(F)cc21
InChIInChI=1S/C27H22F2N2O3/c1-26(2)17-9-13(28)5-7-19(17)30-21(26)11-15-23(32)16(25(34)24(15)33)12-22-27(3,4)18-10-14(29)6-8-20(18)31-22/h5-12,30,32H,1-4H3/b16-12-,21-11-
InChIKeyZAMPVGGQPFJKDL-LJBXYPOMSA-N
MW460.48 g/mol
LogP5.51
Rot. Bonds2

About (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione

(5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 177461020) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name(5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
PubChem CID177461020
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Name(5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3\Nc4ccc(F)cc4C3(C)C)=C2O)=Nc2ccc(F)cc21
InChIInChI=1S/C27H22F2N2O3/c1-26(2)17-9-13(28)5-7-19(17)30-21(26)11-15-23(32)16(25(34)24(15)33)12-22-27(3,4)18-10-14(29)6-8-20(18)31-22/h5-12,30,32H,1-4H3/b16-12-,21-11-
InChIKeyZAMPVGGQPFJKDL-LJBXYPOMSA-N
XLogP5.51
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The IUPAC name of (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione (CID 177461020) is (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione.
What is the SMILES notation for (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The canonical SMILES for (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione is CC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3\Nc4ccc(F)cc4C3(C)C)=C2O)=Nc2ccc(F)cc21.
What is the InChIKey of (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The InChIKey is ZAMPVGGQPFJKDL-LJBXYPOMSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-26(2)17-9-13(28)5-7-19(17)30-21(26)11-15-23(32)16(25(34)24(15)33)12-22-27(3,4)18-10-14(29)6-8-20(18)31-22/h5-12,30,32H,1-4H3/b16-12-,21-11-.
What are the key properties of (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
(5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 460.48 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(Z)-(5-fluoro-3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(5-fluoro-3,3-dimethylindol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 177461020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).