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

C29H34N4O5S — CID 6239449

IUPACN,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2\C(=O)N(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2ccccc21
InChIInChI=1S/C29H34N4O5S/c1-4-30(5-2)28(34)20-31-19-21(23-9-7-8-10-26(23)31)17-25-24-18-22(11-12-27(24)33(6-3)29(25)35)39(36,37)32-13-15-38-16-14-32/h7-12,17-19H,4-6,13-16,20H2,1-3H3/b25-17-
InChIKeyJBNHLQGEFULFFI-UQQQWYQISA-N
MW550.68 g/mol
LogP3.44
Rot. Bonds8

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

N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 6239449) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
PubChem CID6239449
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC NameN,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2\C(=O)N(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2ccccc21
InChIInChI=1S/C29H34N4O5S/c1-4-30(5-2)28(34)20-31-19-21(23-9-7-8-10-26(23)31)17-25-24-18-22(11-12-27(24)33(6-3)29(25)35)39(36,37)32-13-15-38-16-14-32/h7-12,17-19H,4-6,13-16,20H2,1-3H3/b25-17-
InChIKeyJBNHLQGEFULFFI-UQQQWYQISA-N
XLogP3.44
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide (CID 6239449) is N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide is CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)N(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is JBNHLQGEFULFFI-UQQQWYQISA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-4-30(5-2)28(34)20-31-19-21(23-9-7-8-10-26(23)31)17-25-24-18-22(11-12-27(24)33(6-3)29(25)35)39(36,37)32-13-15-38-16-14-32/h7-12,17-19H,4-6,13-16,20H2,1-3H3/b25-17-.
What are the key properties of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?
N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 550.68 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 6239449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).