3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one

C30H31IN2O5S — CID 57229752

IUPAC3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc(I)c1OCc1ccccc1
InChIInChI=1S/C30H31IN2O5S/c1-30(2,3)25-16-21(17-26(31)28(25)38-19-20-7-5-4-6-8-20)15-24-23-18-22(9-10-27(23)32-29(24)34)39(35,36)33-11-13-37-14-12-33/h4-10,15-18H,11-14,19H2,1-3H3,(H,32,34)
InChIKeyXNGAQHBMTZJLTE-UHFFFAOYSA-N
MW658.56 g/mol
LogP5.68
Rot. Bonds6

About 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one

3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one (PubChem CID 57229752) has the molecular formula C30H31IN2O5S and a molecular weight of 658.56 g/mol. Its IUPAC name is 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
PubChem CID57229752
Molecular FormulaC30H31IN2O5S
Molecular Weight658.56 g/mol
Exact Mass658.10
IUPAC Name3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc(I)c1OCc1ccccc1
InChIInChI=1S/C30H31IN2O5S/c1-30(2,3)25-16-21(17-26(31)28(25)38-19-20-7-5-4-6-8-20)15-24-23-18-22(9-10-27(23)32-29(24)34)39(35,36)33-11-13-37-14-12-33/h4-10,15-18H,11-14,19H2,1-3H3,(H,32,34)
InChIKeyXNGAQHBMTZJLTE-UHFFFAOYSA-N
XLogP5.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3939140
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
CID 57291163
5-morpholin-4-ylsulfonyl-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57139652
N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 25181821
3-cyclopentylidene-5-morpholin-4-ylsulfonyl-1H-indol-2-one
CID 50760017
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91690869
(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 126118994
(3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500316
4-[4-[(4-iodophenoxy)methyl]phenyl]sulfonylmorpholine
CID 1300600
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377403
6-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-1H-benzo[cd]indol-2-one
CID 15169663

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
The IUPAC name of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one (CID 57229752) is 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one.
What is the SMILES notation for 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
The canonical SMILES for 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one is CC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc(I)c1OCc1ccccc1.
What is the InChIKey of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
The InChIKey is XNGAQHBMTZJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31IN2O5S/c1-30(2,3)25-16-21(17-26(31)28(25)38-19-20-7-5-4-6-8-20)15-24-23-18-22(9-10-27(23)32-29(24)34)39(35,36)33-11-13-37-14-12-33/h4-10,15-18H,11-14,19H2,1-3H3,(H,32,34).
What are the key properties of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one has a molecular weight of 658.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one is sourced from PubChem (CID 57229752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).