3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one

C19H18INO2 — CID 57153956

IUPAC3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one
SMILESCCc1c(C=C2C(=O)Nc3ccc(I)cc32)oc2c1CCCC2
InChIInChI=1S/C19H18INO2/c1-2-12-13-5-3-4-6-17(13)23-18(12)10-15-14-9-11(20)7-8-16(14)21-19(15)22/h7-10H,2-6H2,1H3,(H,21,22)
InChIKeyCFGNNBYYPPZBLU-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.82
Rot. Bonds2

About 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one

3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one (PubChem CID 57153956) has the molecular formula C19H18INO2 and a molecular weight of 419.26 g/mol. Its IUPAC name is 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one
PubChem CID57153956
Molecular FormulaC19H18INO2
Molecular Weight419.26 g/mol
Exact Mass419.04
IUPAC Name3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one
SMILESCCc1c(C=C2C(=O)Nc3ccc(I)cc32)oc2c1CCCC2
InChIInChI=1S/C19H18INO2/c1-2-12-13-5-3-4-6-17(13)23-18(12)10-15-14-9-11(20)7-8-16(14)21-19(15)22/h7-10H,2-6H2,1H3,(H,21,22)
InChIKeyCFGNNBYYPPZBLU-UHFFFAOYSA-N
XLogP4.82
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57163442
methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
CID 57159961
N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide
CID 57117414
5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 56993073
5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57129320
3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one
CID 57136209
5-amino-3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57195875
3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one
CID 57130110
2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 56974219
5-morpholin-4-ylsulfonyl-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57139652
5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57015297
ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 57113292

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one?
The IUPAC name of 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one (CID 57153956) is 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one.
What is the SMILES notation for 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one?
The canonical SMILES for 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one is CCc1c(C=C2C(=O)Nc3ccc(I)cc32)oc2c1CCCC2.
What is the InChIKey of 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one?
The InChIKey is CFGNNBYYPPZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO2/c1-2-12-13-5-3-4-6-17(13)23-18(12)10-15-14-9-11(20)7-8-16(14)21-19(15)22/h7-10H,2-6H2,1H3,(H,21,22).
What are the key properties of 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one?
3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one has a molecular weight of 419.26 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one is sourced from PubChem (CID 57153956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).