ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate

C25H23NO5 — CID 102495805

IUPACethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)C(=CC=C1N(C)c3ccccc3C1(C)C)C(=O)C=C2
InChIInChI=1S/C25H23NO5/c1-5-30-23(28)17-14-15-10-12-20(27)16(22(15)31-24(17)29)11-13-21-25(2,3)18-8-6-7-9-19(18)26(21)4/h6-14H,5H2,1-4H3
InChIKeyPSVRLYRKFZXMKD-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.11
Rot. Bonds3

About ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate

ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate (PubChem CID 102495805) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate
PubChem CID102495805
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Nameethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)C(=CC=C1N(C)c3ccccc3C1(C)C)C(=O)C=C2
InChIInChI=1S/C25H23NO5/c1-5-30-23(28)17-14-15-10-12-20(27)16(22(15)31-24(17)29)11-13-21-25(2,3)18-8-6-7-9-19(18)26(21)4/h6-14H,5H2,1-4H3
InChIKeyPSVRLYRKFZXMKD-UHFFFAOYSA-N
XLogP4.11
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate with MolForge

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Related Compounds

ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate
CID 102136846
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
(6Z)-4-hydroxy-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 177433367
N'-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 129431621
ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate
CID 23992935
ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate
CID 135068479
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522

Frequently Asked Questions

What is the IUPAC name of ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate?
The IUPAC name of ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate (CID 102495805) is ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate?
The canonical SMILES for ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate is CCOC(=O)c1cc2c(oc1=O)C(=CC=C1N(C)c3ccccc3C1(C)C)C(=O)C=C2.
What is the InChIKey of ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate?
The InChIKey is PSVRLYRKFZXMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-5-30-23(28)17-14-15-10-12-20(27)16(22(15)31-24(17)29)11-13-21-25(2,3)18-8-6-7-9-19(18)26(21)4/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate?
ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7-dioxo-8-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]chromene-3-carboxylate is sourced from PubChem (CID 102495805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).