2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

C28H32N4O6S — CID 6239425

IUPAC2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCN1C(=O)/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C28H32N4O6S/c1-3-32-26-9-8-21(39(35,36)31-11-14-38-15-12-31)17-23(26)24(28(32)34)16-20-18-30(19-27(33)29-10-13-37-2)25-7-5-4-6-22(20)25/h4-9,16-18H,3,10-15,19H2,1-2H3,(H,29,33)/b24-16-
InChIKeyRWPIMFXAWTXCDQ-JLPGSUDCSA-N
MW552.65 g/mol
LogP2.33
Rot. Bonds9

About 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 6239425) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID6239425
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCN1C(=O)/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C28H32N4O6S/c1-3-32-26-9-8-21(39(35,36)31-11-14-38-15-12-31)17-23(26)24(28(32)34)16-20-18-30(19-27(33)29-10-13-37-2)25-7-5-4-6-22(20)25/h4-9,16-18H,3,10-15,19H2,1-2H3,(H,29,33)/b24-16-
InChIKeyRWPIMFXAWTXCDQ-JLPGSUDCSA-N
XLogP2.33
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (CID 6239425) is 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is CCN1C(=O)/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RWPIMFXAWTXCDQ-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-3-32-26-9-8-21(39(35,36)31-11-14-38-15-12-31)17-23(26)24(28(32)34)16-20-18-30(19-27(33)29-10-13-37-2)25-7-5-4-6-22(20)25/h4-9,16-18H,3,10-15,19H2,1-2H3,(H,29,33)/b24-16-.
What are the key properties of 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 552.65 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 6239425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).