2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one

C30H25IN2O3 — CID 140525779

IUPAC2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(I)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25IN2O3/c1-3-33(4-2)20-14-15-23-27(16-20)35-28-18-25(31)26(32-19-10-6-5-7-11-19)17-24(28)30(23)22-13-9-8-12-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChIKeyXEBBVDVVSYWXTM-UHFFFAOYSA-N
MW588.45 g/mol
LogP7.45
Rot. Bonds5

About 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 140525779) has the molecular formula C30H25IN2O3 and a molecular weight of 588.45 g/mol. Its IUPAC name is 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID140525779
Molecular FormulaC30H25IN2O3
Molecular Weight588.45 g/mol
Exact Mass588.09
IUPAC Name2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(I)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25IN2O3/c1-3-33(4-2)20-14-15-23-27(16-20)35-28-18-25(31)26(32-19-10-6-5-7-11-19)17-24(28)30(23)22-13-9-8-12-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChIKeyXEBBVDVVSYWXTM-UHFFFAOYSA-N
XLogP7.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.45
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one
CID 54071600
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 140525779) is 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(I)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XEBBVDVVSYWXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25IN2O3/c1-3-33(4-2)20-14-15-23-27(16-20)35-28-18-25(31)26(32-19-10-6-5-7-11-19)17-24(28)30(23)22-13-9-8-12-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3.
What are the key properties of 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 588.45 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 140525779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).