N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide

C22H21N3O6S — CID 171351949

IUPACN-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1
InChIInChI=1S/C22H21N3O6S/c1-14(26)23-16-4-2-3-15(11-16)21(27)13-19-18-12-17(5-6-20(18)24-22(19)28)32(29,30)25-7-9-31-10-8-25/h2-6,11-13H,7-10H2,1H3,(H,23,26)(H,24,28)/b19-13-
InChIKeyYSDJUHUNLTVJBG-UYRXBGFRSA-N
MW455.49 g/mol
LogP1.88
Rot. Bonds5

About N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide

N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide (PubChem CID 171351949) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide
PubChem CID171351949
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC NameN-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1
InChIInChI=1S/C22H21N3O6S/c1-14(26)23-16-4-2-3-15(11-16)21(27)13-19-18-12-17(5-6-20(18)24-22(19)28)32(29,30)25-7-9-31-10-8-25/h2-6,11-13H,7-10H2,1H3,(H,23,26)(H,24,28)/b19-13-
InChIKeyYSDJUHUNLTVJBG-UYRXBGFRSA-N
XLogP1.88
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide?
The IUPAC name of N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide (CID 171351949) is N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1.
What is the InChIKey of N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide?
The InChIKey is YSDJUHUNLTVJBG-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-14(26)23-16-4-2-3-15(11-16)21(27)13-19-18-12-17(5-6-20(18)24-22(19)28)32(29,30)25-7-9-31-10-8-25/h2-6,11-13H,7-10H2,1H3,(H,23,26)(H,24,28)/b19-13-.
What are the key properties of N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide?
N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2Z)-2-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]acetamide is sourced from PubChem (CID 171351949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).