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

C22H24N2O5S — CID 57291163

IUPAC3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
SMILESCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)oc2c1CCCC2
InChIInChI=1S/C22H24N2O5S/c1-14-16-4-2-3-5-20(16)29-21(14)13-18-17-12-15(6-7-19(17)23-22(18)25)30(26,27)24-8-10-28-11-9-24/h6-7,12-13H,2-5,8-11H2,1H3,(H,23,25)
InChIKeyBIRPXJHVAHCBOY-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.98
Rot. Bonds3

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

3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one (PubChem CID 57291163) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
PubChem CID57291163
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
SMILESCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)oc2c1CCCC2
InChIInChI=1S/C22H24N2O5S/c1-14-16-4-2-3-5-20(16)29-21(14)13-18-17-12-15(6-7-19(17)23-22(18)25)30(26,27)24-8-10-28-11-9-24/h6-7,12-13H,2-5,8-11H2,1H3,(H,23,25)
InChIKeyBIRPXJHVAHCBOY-UHFFFAOYSA-N
XLogP2.98
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57195875
3-cyclopentylidene-5-morpholin-4-ylsulfonyl-1H-indol-2-one
CID 50760017
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-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one
CID 57153956
5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57015297
(3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 89027682
5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57129320
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
3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
CID 57229752
(3Z)-3-[[3,5-dimethyl-4-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 58779642
2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid
CID 57188893

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
The IUPAC name of 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one (CID 57291163) is 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one.
What is the SMILES notation for 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
The canonical SMILES for 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one is Cc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)oc2c1CCCC2.
What is the InChIKey of 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
The InChIKey is BIRPXJHVAHCBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14-16-4-2-3-5-20(16)29-21(14)13-18-17-12-15(6-7-19(17)23-22(18)25)30(26,27)24-8-10-28-11-9-24/h6-7,12-13H,2-5,8-11H2,1H3,(H,23,25).
What are the key properties of 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one?
3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one has a molecular weight of 428.51 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one is sourced from PubChem (CID 57291163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).