2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide

C28H31BrN4O5S — CID 4979763

IUPAC2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2cc(Br)ccc21
InChIInChI=1S/C28H31BrN4O5S/c1-4-31(5-2)27(34)18-32-17-19(22-15-20(29)6-8-26(22)32)14-24-23-16-21(7-9-25(23)30(3)28(24)35)39(36,37)33-10-12-38-13-11-33/h6-9,14-17H,4-5,10-13,18H2,1-3H3
InChIKeySMJYSSYHFJLYGO-UHFFFAOYSA-N
MW615.55 g/mol
LogP3.81
Rot. Bonds7

About 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide

2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 4979763) has the molecular formula C28H31BrN4O5S and a molecular weight of 615.55 g/mol. Its IUPAC name is 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
PubChem CID4979763
Molecular FormulaC28H31BrN4O5S
Molecular Weight615.55 g/mol
Exact Mass614.12
IUPAC Name2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2cc(Br)ccc21
InChIInChI=1S/C28H31BrN4O5S/c1-4-31(5-2)27(34)18-32-17-19(22-15-20(29)6-8-26(22)32)14-24-23-16-21(7-9-25(23)30(3)28(24)35)39(36,37)33-10-12-38-13-11-33/h6-9,14-17H,4-5,10-13,18H2,1-3H3
InChIKeySMJYSSYHFJLYGO-UHFFFAOYSA-N
XLogP3.81
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.55
LogP ≤ 53.81
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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Related Compounds

N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 6239449
(3Z)-1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
CID 6239417
1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
CID 4979772
1-methyl-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979773
1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]indol-2-one
CID 4979486
3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979494
3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979501
1-ethyl-3-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979827
(3Z)-1-ethyl-3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 6239459
2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 6239425
1-ethyl-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979808
1-ethyl-5-morpholin-4-ylsulfonylindole-3-carbaldehyde
CID 4166421

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide (CID 4979763) is 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The InChIKey is SMJYSSYHFJLYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O5S/c1-4-31(5-2)27(34)18-32-17-19(22-15-20(29)6-8-26(22)32)14-24-23-16-21(7-9-25(23)30(3)28(24)35)39(36,37)33-10-12-38-13-11-33/h6-9,14-17H,4-5,10-13,18H2,1-3H3.
What are the key properties of 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 615.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 4979763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).